6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid

C31H26N2O7 — CID 67768185

IUPAC6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid
SMILESCOC1OC(=O)c2cc(NC(=O)N(Cc3ccccc3)Cc3ccc(Oc4ccccc4)cc3)c(C(=O)O)cc21
InChIInChI=1S/C31H26N2O7/c1-38-30-25-16-26(28(34)35)27(17-24(25)29(36)40-30)32-31(37)33(18-20-8-4-2-5-9-20)19-21-12-14-23(15-13-21)39-22-10-6-3-7-11-22/h2-17,30H,18-19H2,1H3,(H,32,37)(H,34,35)
InChIKeyIMBHWJRECKJDJF-UHFFFAOYSA-N
MW538.56 g/mol
LogP6.23
Rot. Bonds9

About 6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid

6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid (PubChem CID 67768185) has the molecular formula C31H26N2O7 and a molecular weight of 538.56 g/mol. Its IUPAC name is 6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid
PubChem CID67768185
Molecular FormulaC31H26N2O7
Molecular Weight538.56 g/mol
Exact Mass538.17
IUPAC Name6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid
SMILESCOC1OC(=O)c2cc(NC(=O)N(Cc3ccccc3)Cc3ccc(Oc4ccccc4)cc3)c(C(=O)O)cc21
InChIInChI=1S/C31H26N2O7/c1-38-30-25-16-26(28(34)35)27(17-24(25)29(36)40-30)32-31(37)33(18-20-8-4-2-5-9-20)19-21-12-14-23(15-13-21)39-22-10-6-3-7-11-22/h2-17,30H,18-19H2,1H3,(H,32,37)(H,34,35)
InChIKeyIMBHWJRECKJDJF-UHFFFAOYSA-N
XLogP6.23
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid with MolForge

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Related Compounds

1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
CID 67767390
methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate
CID 67768066
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930
dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
CID 67767744
methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate
CID 67768058
1-(furan-2-ylmethyl)-1-[(4-phenoxyphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 67698513
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
1-benzyl-1-(2-methoxyethyl)-3-(2-methylsulfanylphenyl)urea
CID 86987084
5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67768198
2-(diethylcarbamoylamino)-5-methoxybenzoic acid
CID 113304987
1-benzyl-1-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)urea
CID 3325887

Frequently Asked Questions

What is the IUPAC name of 6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid?
The IUPAC name of 6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid (CID 67768185) is 6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for 6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid?
The canonical SMILES for 6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid is COC1OC(=O)c2cc(NC(=O)N(Cc3ccccc3)Cc3ccc(Oc4ccccc4)cc3)c(C(=O)O)cc21.
What is the InChIKey of 6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid?
The InChIKey is IMBHWJRECKJDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O7/c1-38-30-25-16-26(28(34)35)27(17-24(25)29(36)40-30)32-31(37)33(18-20-8-4-2-5-9-20)19-21-12-14-23(15-13-21)39-22-10-6-3-7-11-22/h2-17,30H,18-19H2,1H3,(H,32,37)(H,34,35).
What are the key properties of 6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid?
6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid has a molecular weight of 538.56 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-3-methoxy-1-oxo-3H-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 67768185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).