4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate

C56H49BrCl3N2O7- — CID 158125503

IUPAC4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2)cn1.COc1ccc(CBr)cc1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(C(=O)O)nc2)cc1-c1cccc(Cl)c1.[CH3-]
InChIInChI=1S/C21H18ClNO3.C20H16ClNO3.C14H12BrClO.CH3/c1-25-20-9-7-14(11-18(20)16-4-3-5-17(22)12-16)10-15-6-8-19(23-13-15)21(24)26-2;1-25-19-8-6-13(9-14-5-7-18(20(23)24)22-12-14)10-17(19)15-3-2-4-16(21)11-15;1-17-14-6-5-10(9-15)7-13(14)11-3-2-4-12(16)8-11;/h3-9,11-13H,10H2,1-2H3;2-8,10-12H,9H2,1H3,(H,23,24);2-8H,9H2,1H3;1H3/q;;;-1
InChIKeyFSCSWCFGAKWPLP-UHFFFAOYSA-N
MW1048.28 g/mol
LogP14.85
Rot. Bonds13

About 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate

4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate (PubChem CID 158125503) has the molecular formula C56H49BrCl3N2O7- and a molecular weight of 1048.28 g/mol. Its IUPAC name is 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate
PubChem CID158125503
Molecular FormulaC56H49BrCl3N2O7-
Molecular Weight1048.28 g/mol
Exact Mass1045.18
IUPAC Name4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2)cn1.COc1ccc(CBr)cc1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(C(=O)O)nc2)cc1-c1cccc(Cl)c1.[CH3-]
InChIInChI=1S/C21H18ClNO3.C20H16ClNO3.C14H12BrClO.CH3/c1-25-20-9-7-14(11-18(20)16-4-3-5-17(22)12-16)10-15-6-8-19(23-13-15)21(24)26-2;1-25-19-8-6-13(9-14-5-7-18(20(23)24)22-12-14)10-17(19)15-3-2-4-16(21)11-15;1-17-14-6-5-10(9-15)7-13(14)11-3-2-4-12(16)8-11;/h3-9,11-13H,10H2,1-2H3;2-8,10-12H,9H2,1H3,(H,23,24);2-8H,9H2,1H3;1H3/q;;;-1
InChIKeyFSCSWCFGAKWPLP-UHFFFAOYSA-N
XLogP14.85
TPSA117.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.28
LogP ≤ 514.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate (CID 158125503) is 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate is COC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2)cn1.COc1ccc(CBr)cc1-c1cccc(Cl)c1.COc1ccc(Cc2ccc(C(=O)O)nc2)cc1-c1cccc(Cl)c1.[CH3-].
What is the InChIKey of 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate?
The InChIKey is FSCSWCFGAKWPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3.C20H16ClNO3.C14H12BrClO.CH3/c1-25-20-9-7-14(11-18(20)16-4-3-5-17(22)12-16)10-15-6-8-19(23-13-15)21(24)26-2;1-25-19-8-6-13(9-14-5-7-18(20(23)24)22-12-14)10-17(19)15-3-2-4-16(21)11-15;1-17-14-6-5-10(9-15)7-13(14)11-3-2-4-12(16)8-11;/h3-9,11-13H,10H2,1-2H3;2-8,10-12H,9H2,1H3,(H,23,24);2-8H,9H2,1H3;1H3/q;;;-1.
What are the key properties of 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate?
4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate has a molecular weight of 1048.28 g/mol, XLogP of 14.85, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-(3-chlorophenyl)-1-methoxybenzene;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;methyl 5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 158125503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).