(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate

C105H87BBr2Cl15F3N4O18 — CID 159635407

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate (PubChem CID 159635407) has the molecular formula C105H87BBr2Cl15F3N4O18 and a molecular weight of 2452.27 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate
• PubChem CID: 159635407
• Molecular Formula: C105H87BBr2Cl15F3N4O18
• Molecular Weight: 2452.27 g/mol
• Exact Mass: 2441.98
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate
• SMILES: CC1(C)C=Cc2c(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)ccc(-c3c(Cl)cc(F)cc3Cl)c2O1.COC(=O)[C@@H](N)Cc1ccc(Br)c2c1C=CC(C)(C)O2.COC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1C=CC(C)(C)O2)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(Br)c2c1C=CC(C)(C)O2)NC(=O)c1c(Cl)cccc1Cl.O=C(Cl)c1c(Cl)cccc1Cl.OB(O)c1c(Cl)cc(F)cc1Cl
• InChI: InChI=1S/C28H22Cl4FNO4.C27H20Cl4FNO4.C22H20BrCl2NO4.C15H18BrNO3.C7H3Cl3O.C6H4BCl2FO2/c1-28(2)10-9-16-14(7-8-17(25(16)38-28)23-20(31)12-15(33)13-21(23)32)11-22(27(36)37-3)34-26(35)24-18(29)5-4-6-19(24)30;1-27(2)9-8-15-13(6-7-16(24(15)37-27)22-19(30)11-14(32)12-20(22)31)10-21(26(35)36)33-25(34)23-17(28)4-3-5-18(23)29;1-22(2)10-9-13-12(7-8-14(23)19(13)30-22)11-17(21(28)29-3)26-20(27)18-15(24)5-4-6-16(18)25;1-15(2)7-6-10-9(8-12(17)14(18)19-3)4-5-11(16)13(10)20-15;8-4-2-1-3-5(9)6(4)7(10)11;8-4-1-3(10)2-5(9)6(4)7(11)12/h4-10,12-13,22H,11H2,1-3H3,(H,34,35);3-9,11-12,21H,10H2,1-2H3,(H,33,34)(H,35,36);4-10,17H,11H2,1-3H3,(H,26,27);4-7,12H,8,17H2,1-3H3;1-3H;1-2,11-12H/t22-;21-;17-;12-;;/m0000../s1
• InChIKey: MPRGNPZHDORPCB-ITBFRRLBSA-N
• XLogP: 27.84
• TPSA: 323.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2452.27
LogP ≤ 5	27.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate?

The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate (CID 159635407) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate.

What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate?

The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate is CC1(C)C=Cc2c(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)ccc(-c3c(Cl)cc(F)cc3Cl)c2O1.COC(=O)[C@@H](N)Cc1ccc(Br)c2c1C=CC(C)(C)O2.COC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1C=CC(C)(C)O2)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(Br)c2c1C=CC(C)(C)O2)NC(=O)c1c(Cl)cccc1Cl.O=C(Cl)c1c(Cl)cccc1Cl.OB(O)c1c(Cl)cc(F)cc1Cl.

What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate?

The InChIKey is MPRGNPZHDORPCB-ITBFRRLBSA-N. The full InChI is InChI=1S/C28H22Cl4FNO4.C27H20Cl4FNO4.C22H20BrCl2NO4.C15H18BrNO3.C7H3Cl3O.C6H4BCl2FO2/c1-28(2)10-9-16-14(7-8-17(25(16)38-28)23-20(31)12-15(33)13-21(23)32)11-22(27(36)37-3)34-26(35)24-18(29)5-4-6-19(24)30;1-27(2)9-8-15-13(6-7-16(24(15)37-27)22-19(30)11-14(32)12-20(22)31)10-21(26(35)36)33-25(34)23-17(28)4-3-5-18(23)29;1-22(2)10-9-13-12(7-8-14(23)19(13)30-22)11-17(21(28)29-3)26-20(27)18-15(24)5-4-6-16(18)25;1-15(2)7-6-10-9(8-12(17)14(18)19-3)4-5-11(16)13(10)20-15;8-4-2-1-3-5(9)6(4)7(10)11;8-4-1-3(10)2-5(9)6(4)7(11)12/h4-10,12-13,22H,11H2,1-3H3,(H,34,35);3-9,11-12,21H,10H2,1-2H3,(H,33,34)(H,35,36);4-10,17H,11H2,1-3H3,(H,26,27);4-7,12H,8,17H2,1-3H3;1-3H;1-2,11-12H/t22-;21-;17-;12-;;/m0000../s1.

What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate?

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate has a molecular weight of 2452.27 g/mol, XLogP of 27.84, 22 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoic acid;2,6-dichlorobenzoyl chloride;(2,6-dichloro-4-fluorophenyl)boronic acid;methyl (2S)-2-amino-3-(8-bromo-2,2-dimethylchromen-5-yl)propanoate;methyl (2S)-3-(8-bromo-2,2-dimethylchromen-5-yl)-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylchromen-5-yl]propanoate is sourced from PubChem (CID 159635407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).