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

C28H27ClFNO6 — CID 125013825

IUPAC2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
SMILESCOc1cccc(CN(CC(=O)O)C(=O)c2cc3c(c(OC)c2)O[C@](C)(Cc2ccc(Cl)c(F)c2)C3)c1
InChIInChI=1S/C28H27ClFNO6/c1-28(13-17-7-8-22(29)23(30)10-17)14-20-11-19(12-24(36-3)26(20)37-28)27(34)31(16-25(32)33)15-18-5-4-6-21(9-18)35-2/h4-12H,13-16H2,1-3H3,(H,32,33)/t28-/m1/s1
InChIKeyWHWRKVUBRKCXPQ-MUUNZHRXSA-N
MW527.98 g/mol
LogP5.16
Rot. Bonds9

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

2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid (PubChem CID 125013825) has the molecular formula C28H27ClFNO6 and a molecular weight of 527.98 g/mol. Its IUPAC name is 2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
PubChem CID125013825
Molecular FormulaC28H27ClFNO6
Molecular Weight527.98 g/mol
Exact Mass527.15
IUPAC Name2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
SMILESCOc1cccc(CN(CC(=O)O)C(=O)c2cc3c(c(OC)c2)O[C@](C)(Cc2ccc(Cl)c(F)c2)C3)c1
InChIInChI=1S/C28H27ClFNO6/c1-28(13-17-7-8-22(29)23(30)10-17)14-20-11-19(12-24(36-3)26(20)37-28)27(34)31(16-25(32)33)15-18-5-4-6-21(9-18)35-2/h4-12H,13-16H2,1-3H3,(H,32,33)/t28-/m1/s1
InChIKeyWHWRKVUBRKCXPQ-MUUNZHRXSA-N
XLogP5.16
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.98
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid (CID 125013825) is 2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid is COc1cccc(CN(CC(=O)O)C(=O)c2cc3c(c(OC)c2)O[C@](C)(Cc2ccc(Cl)c(F)c2)C3)c1.
What is the InChIKey of 2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid?
The InChIKey is WHWRKVUBRKCXPQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27ClFNO6/c1-28(13-17-7-8-22(29)23(30)10-17)14-20-11-19(12-24(36-3)26(20)37-28)27(34)31(16-25(32)33)15-18-5-4-6-21(9-18)35-2/h4-12H,13-16H2,1-3H3,(H,32,33)/t28-/m1/s1.
What are the key properties of 2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid?
2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid has a molecular weight of 527.98 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 125013825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).