2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid

C29H29ClFNO6 — CID 110165331

IUPAC2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
SMILESCOc1ccc(CCN(CC(=O)O)C(=O)c2cc3c(c(OC)c2)OC(C)(Cc2ccc(Cl)c(F)c2)C3)cc1
InChIInChI=1S/C29H29ClFNO6/c1-29(15-19-6-9-23(30)24(31)12-19)16-21-13-20(14-25(37-3)27(21)38-29)28(35)32(17-26(33)34)11-10-18-4-7-22(36-2)8-5-18/h4-9,12-14H,10-11,15-17H2,1-3H3,(H,33,34)
InChIKeyZGYZMYGGLPMGSS-UHFFFAOYSA-N
MW542.00 g/mol
LogP5.20
Rot. Bonds10

About 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid

2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid (PubChem CID 110165331) has the molecular formula C29H29ClFNO6 and a molecular weight of 542.00 g/mol. Its IUPAC name is 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
PubChem CID110165331
Molecular FormulaC29H29ClFNO6
Molecular Weight542.00 g/mol
Exact Mass541.17
IUPAC Name2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
SMILESCOc1ccc(CCN(CC(=O)O)C(=O)c2cc3c(c(OC)c2)OC(C)(Cc2ccc(Cl)c(F)c2)C3)cc1
InChIInChI=1S/C29H29ClFNO6/c1-29(15-19-6-9-23(30)24(31)12-19)16-21-13-20(14-25(37-3)27(21)38-29)28(35)32(17-26(33)34)11-10-18-4-7-22(36-2)8-5-18/h4-9,12-14H,10-11,15-17H2,1-3H3,(H,33,34)
InChIKeyZGYZMYGGLPMGSS-UHFFFAOYSA-N
XLogP5.20
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.00
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid (CID 110165331) is 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid is COc1ccc(CCN(CC(=O)O)C(=O)c2cc3c(c(OC)c2)OC(C)(Cc2ccc(Cl)c(F)c2)C3)cc1.
What is the InChIKey of 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid?
The InChIKey is ZGYZMYGGLPMGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFNO6/c1-29(15-19-6-9-23(30)24(31)12-19)16-21-13-20(14-25(37-3)27(21)38-29)28(35)32(17-26(33)34)11-10-18-4-7-22(36-2)8-5-18/h4-9,12-14H,10-11,15-17H2,1-3H3,(H,33,34).
What are the key properties of 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid?
2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid has a molecular weight of 542.00 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 110165331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).