4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid

C34H31NO7 — CID 10840710

IUPAC4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid
SMILESCOc1ccc(C(NC(=O)c2ccc3oc(-c4ccccc4OCCCC(=O)O)cc3c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H31NO7/c1-39-26-14-9-22(10-15-26)33(23-11-16-27(40-2)17-12-23)35-34(38)24-13-18-29-25(20-24)21-31(42-29)28-6-3-4-7-30(28)41-19-5-8-32(36)37/h3-4,6-7,9-18,20-21,33H,5,8,19H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyMSJYXSAOJVMSDW-UHFFFAOYSA-N
MW565.62 g/mol
LogP6.88
Rot. Bonds12

About 4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid

4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid (PubChem CID 10840710) has the molecular formula C34H31NO7 and a molecular weight of 565.62 g/mol. Its IUPAC name is 4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid
PubChem CID10840710
Molecular FormulaC34H31NO7
Molecular Weight565.62 g/mol
Exact Mass565.21
IUPAC Name4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid
SMILESCOc1ccc(C(NC(=O)c2ccc3oc(-c4ccccc4OCCCC(=O)O)cc3c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C34H31NO7/c1-39-26-14-9-22(10-15-26)33(23-11-16-27(40-2)17-12-23)35-34(38)24-13-18-29-25(20-24)21-31(42-29)28-6-3-4-7-30(28)41-19-5-8-32(36)37/h3-4,6-7,9-18,20-21,33H,5,8,19H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyMSJYXSAOJVMSDW-UHFFFAOYSA-N
XLogP6.88
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(6-{[Bis-(4-fluoro-phenyl)-methyl]-carbamoyl}-benzofuran-2-yl)-phenoxy]-butyric acid
CID 9915286
4-{2-[5-(Benzhydryl-carbamoyl)-benzofuran-2-yl]-phenoxy}-butyric acid
CID 10006358
4-[2-(6-{[Bis-(4-methoxy-phenyl)-methyl]-carbamoyl}-benzofuran-2-yl)-phenoxy]-butyric acid
CID 10076629
4-{2-[6-(Benzhydryl-carbamoyl)-benzofuran-2-yl]-phenoxy}-butyric acid
CID 10436202
4-[2-[5-[Bis(4-fluorophenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid
CID 10578395
N-[2-(4-methoxyphenyl)ethyl]-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide
CID 1750197
N-(2-methoxybenzyl)-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide
CID 1750931
N-(4-methoxybenzyl)-3-(2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamide
CID 1751169
3-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-N-(4-methylbenzyl)propanamide
CID 1752831
6-(3-(5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanamido)hexanoic acid
CID 1760469
3-(3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)-N-(3-methoxybenzyl)propanamide
CID 4837736
4-{Hydroxy-[1-(2-phenyl-benzofuran-5-yl)-ethyl]-carbamoyl}-butyric acid methyl ester
CID 10339802

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid (CID 10840710) is 4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid is COc1ccc(C(NC(=O)c2ccc3oc(-c4ccccc4OCCCC(=O)O)cc3c2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid?
The InChIKey is MSJYXSAOJVMSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO7/c1-39-26-14-9-22(10-15-26)33(23-11-16-27(40-2)17-12-23)35-34(38)24-13-18-29-25(20-24)21-31(42-29)28-6-3-4-7-30(28)41-19-5-8-32(36)37/h3-4,6-7,9-18,20-21,33H,5,8,19H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of 4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid?
4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid has a molecular weight of 565.62 g/mol, XLogP of 6.88, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[bis(4-methoxyphenyl)methylcarbamoyl]-1-benzofuran-2-yl]phenoxy]butanoic acid is sourced from PubChem (CID 10840710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).