3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde

C144H140BBr2Cl4N9O25 — CID 158672932

About 3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde

3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde (PubChem CID 158672932) has the molecular formula C144H140BBr2Cl4N9O25 and a molecular weight of 2709.17 g/mol. Its IUPAC name is 3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde.

Molecular Properties

• Compound Name: 3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde
• PubChem CID: 158672932
• Molecular Formula: C144H140BBr2Cl4N9O25
• Molecular Weight: 2709.17 g/mol
• Exact Mass: 2703.72
• IUPAC Name: 3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde
• SMILES: Cc1c(Br)cccc1OCc1ccc(C=O)cc1.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCc2ccc(C=O)cc2)c1C.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(OCc2ccc(CNC[C@@H](O)CC(=O)O)cc2)c1C.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1B1OC(C)(C)C(C)(C)O1.Cc1c(O)cccc1Br.O=Cc1ccc(CCl)cc1
• InChI: InChI=1S/C45H47ClN4O9.C37H29ClN2O5.C32H37BClN3O7.C15H13BrO2.C8H7ClO.C7H7BrO/c1-28-34(27-59-43-17-42(58-26-33-13-32(18-47)20-48-21-33)35(14-40(43)46)22-50-24-37(52)16-45(55)56)5-3-6-38(28)39-7-4-8-41(29(39)2)57-25-31-11-9-30(10-12-31)19-49-23-36(51)15-44(53)54;1-24-30(23-45-37-15-36(31(20-42)14-34(37)38)44-22-29-13-28(16-39)17-40-18-29)5-3-6-32(24)33-7-4-8-35(25(33)2)43-21-27-11-9-26(19-41)10-12-27;1-20-23(7-6-8-26(20)33-43-31(2,3)32(4,5)44-33)19-42-29-12-28(41-18-22-9-21(13-35)14-36-15-22)24(10-27(29)34)16-37-17-25(38)11-30(39)40;1-11-14(16)3-2-4-15(11)18-10-13-7-5-12(9-17)6-8-13;9-5-7-1-3-8(6-10)4-2-7;1-5-6(8)3-2-4-7(5)9/h3-14,17,20-21,36-37,49-52H,15-16,19,22-27H2,1-2H3,(H,53,54)(H,55,56);3-15,17-20H,21-23H2,1-2H3;6-10,12,14-15,25,37-38H,11,16-19H2,1-5H3,(H,39,40);2-9H,10H2,1H3;1-4,6H,5H2;2-4,9H,1H3/t36-,37-;;25-;;;/m0.0.../s1
• InChIKey: IEECNPQCPPMQJV-BXOSQUBCSA-N
• XLogP: 27.88
• TPSA: 508.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 53
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2709.17
LogP ≤ 5	27.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde?

The IUPAC name of 3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde (CID 158672932) is 3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde.

What is the SMILES notation for 3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde?

The canonical SMILES for 3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde is Cc1c(Br)cccc1OCc1ccc(C=O)cc1.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCc2ccc(C=O)cc2)c1C.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(OCc2ccc(CNC[C@@H](O)CC(=O)O)cc2)c1C.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1B1OC(C)(C)C(C)(C)O1.Cc1c(O)cccc1Br.O=Cc1ccc(CCl)cc1.

What is the InChIKey of 3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde?

The InChIKey is IEECNPQCPPMQJV-BXOSQUBCSA-N. The full InChI is InChI=1S/C45H47ClN4O9.C37H29ClN2O5.C32H37BClN3O7.C15H13BrO2.C8H7ClO.C7H7BrO/c1-28-34(27-59-43-17-42(58-26-33-13-32(18-47)20-48-21-33)35(14-40(43)46)22-50-24-37(52)16-45(55)56)5-3-6-38(28)39-7-4-8-41(29(39)2)57-25-31-11-9-30(10-12-31)19-49-23-36(51)15-44(53)54;1-24-30(23-45-37-15-36(31(20-42)14-34(37)38)44-22-29-13-28(16-39)17-40-18-29)5-3-6-32(24)33-7-4-8-35(25(33)2)43-21-27-11-9-26(19-41)10-12-27;1-20-23(7-6-8-26(20)33-43-31(2,3)32(4,5)44-33)19-42-29-12-28(41-18-22-9-21(13-35)14-36-15-22)24(10-27(29)34)16-37-17-25(38)11-30(39)40;1-11-14(16)3-2-4-15(11)18-10-13-7-5-12(9-17)6-8-13;9-5-7-1-3-8(6-10)4-2-7;1-5-6(8)3-2-4-7(5)9/h3-14,17,20-21,36-37,49-52H,15-16,19,22-27H2,1-2H3,(H,53,54)(H,55,56);3-15,17-20H,21-23H2,1-2H3;6-10,12,14-15,25,37-38H,11,16-19H2,1-5H3,(H,39,40);2-9H,10H2,1H3;1-4,6H,5H2;2-4,9H,1H3/t36-,37-;;25-;;;/m0.0.../s1.

What are the key properties of 3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde?

3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde has a molecular weight of 2709.17 g/mol, XLogP of 27.88, 53 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-methylphenol;4-[(3-bromo-2-methylphenoxy)methyl]benzaldehyde;(3S)-4-[[4-[[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]methyl]phenyl]methylamino]-3-hydroxybutanoic acid;(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid;5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;4-(chloromethyl)benzaldehyde is sourced from PubChem (CID 158672932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).