3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid

C24H21NO4 — CID 175228220

IUPAC3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid
SMILESCc1ccc(OCc2ccccc2)c(C(=O)O)c1Nc1oc2ccccc2c1C
InChIInChI=1S/C24H21NO4/c1-15-12-13-20(28-14-17-8-4-3-5-9-17)21(24(26)27)22(15)25-23-16(2)18-10-6-7-11-19(18)29-23/h3-13,25H,14H2,1-2H3,(H,26,27)
InChIKeyFUHWJSWURFMIGT-UHFFFAOYSA-N
MW387.44 g/mol
LogP6.07
Rot. Bonds6

About 3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid

3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid (PubChem CID 175228220) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid
PubChem CID175228220
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid
SMILESCc1ccc(OCc2ccccc2)c(C(=O)O)c1Nc1oc2ccccc2c1C
InChIInChI=1S/C24H21NO4/c1-15-12-13-20(28-14-17-8-4-3-5-9-17)21(24(26)27)22(15)25-23-16(2)18-10-6-7-11-19(18)29-23/h3-13,25H,14H2,1-2H3,(H,26,27)
InChIKeyFUHWJSWURFMIGT-UHFFFAOYSA-N
XLogP6.07
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylmethoxy-1-benzofuran-3-carboxylic acid
CID 175937042
5,6-dimethyl-2-oxo-7-phenylmethoxychromene-3-carboxylic acid
CID 121297954
2-fluoro-6-methyl-3-phenylmethoxybenzoic acid
CID 67053712
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one
CID 10810185
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
8-methyl-4-phenylmethoxynaphthalene-2-carboxylic acid
CID 118562139
4-methyl-7-phenylmethoxy-8-propanoylchromen-2-one
CID 904800
CID 6334341
CID 6334341
methyl 8-ethyl-2-(3-methyl-1-benzofuran-2-yl)-5-phenylmethoxyquinoline-4-carboxylate
CID 126751106
2,7-dimethyl-5-phenylmethoxy-1-benzofuran-3-carboxylic acid
CID 163379686
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 32889747

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid?
The IUPAC name of 3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid (CID 175228220) is 3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid?
The canonical SMILES for 3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid is Cc1ccc(OCc2ccccc2)c(C(=O)O)c1Nc1oc2ccccc2c1C.
What is the InChIKey of 3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid?
The InChIKey is FUHWJSWURFMIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-15-12-13-20(28-14-17-8-4-3-5-9-17)21(24(26)27)22(15)25-23-16(2)18-10-6-7-11-19(18)29-23/h3-13,25H,14H2,1-2H3,(H,26,27).
What are the key properties of 3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid?
3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid has a molecular weight of 387.44 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methyl-1-benzofuran-2-yl)amino]-6-phenylmethoxybenzoic acid is sourced from PubChem (CID 175228220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).