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

C27H24ClF2NO5 — CID 125003974

IUPAC2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-fluorophenyl)methyl]amino]acetic acid
SMILESCOc1cc(C(=O)N(CC(=O)O)Cc2ccc(F)cc2)cc2c1O[C@](C)(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C27H24ClF2NO5/c1-27(12-17-5-8-21(28)22(30)9-17)13-19-10-18(11-23(35-2)25(19)36-27)26(34)31(15-24(32)33)14-16-3-6-20(29)7-4-16/h3-11H,12-15H2,1-2H3,(H,32,33)/t27-/m1/s1
InChIKeySVHJMBFARDEBBU-HHHXNRCGSA-N
MW515.94 g/mol
LogP5.29
Rot. Bonds8

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

2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-fluorophenyl)methyl]amino]acetic acid (PubChem CID 125003974) has the molecular formula C27H24ClF2NO5 and a molecular weight of 515.94 g/mol. Its IUPAC name is 2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-fluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-fluorophenyl)methyl]amino]acetic acid
PubChem CID125003974
Molecular FormulaC27H24ClF2NO5
Molecular Weight515.94 g/mol
Exact Mass515.13
IUPAC Name2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-fluorophenyl)methyl]amino]acetic acid
SMILESCOc1cc(C(=O)N(CC(=O)O)Cc2ccc(F)cc2)cc2c1O[C@](C)(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C27H24ClF2NO5/c1-27(12-17-5-8-21(28)22(30)9-17)13-19-10-18(11-23(35-2)25(19)36-27)26(34)31(15-24(32)33)14-16-3-6-20(29)7-4-16/h3-11H,12-15H2,1-2H3,(H,32,33)/t27-/m1/s1
InChIKeySVHJMBFARDEBBU-HHHXNRCGSA-N
XLogP5.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.94
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-[(4-fluorophenyl)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]-[(4-fluorophenyl)methyl]amino]acetic acid (CID 125003974) is 2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-fluorophenyl)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]-[(4-fluorophenyl)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]-[(4-fluorophenyl)methyl]amino]acetic acid is COc1cc(C(=O)N(CC(=O)O)Cc2ccc(F)cc2)cc2c1O[C@](C)(Cc1ccc(Cl)c(F)c1)C2.
What is the InChIKey of 2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-fluorophenyl)methyl]amino]acetic acid?
The InChIKey is SVHJMBFARDEBBU-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H24ClF2NO5/c1-27(12-17-5-8-21(28)22(30)9-17)13-19-10-18(11-23(35-2)25(19)36-27)26(34)31(15-24(32)33)14-16-3-6-20(29)7-4-16/h3-11H,12-15H2,1-2H3,(H,32,33)/t27-/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]-[(4-fluorophenyl)methyl]amino]acetic acid?
2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-fluorophenyl)methyl]amino]acetic acid has a molecular weight of 515.94 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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]-[(4-fluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 125003974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).