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

C28H27F2NO5 — CID 124999478

IUPAC2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
SMILESCOc1cc(C(=O)N(CCc2cccc(F)c2)CC(=O)O)cc2c1O[C@@](C)(Cc1ccccc1F)C2
InChIInChI=1S/C28H27F2NO5/c1-28(15-19-7-3-4-9-23(19)30)16-21-13-20(14-24(35-2)26(21)36-28)27(34)31(17-25(32)33)11-10-18-6-5-8-22(29)12-18/h3-9,12-14H,10-11,15-17H2,1-2H3,(H,32,33)/t28-/m0/s1
InChIKeyRPCYJJNKONIXFS-NDEPHWFRSA-N
MW495.52 g/mol
LogP4.68
Rot. Bonds9

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

2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 124999478) has the molecular formula C28H27F2NO5 and a molecular weight of 495.52 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
PubChem CID124999478
Molecular FormulaC28H27F2NO5
Molecular Weight495.52 g/mol
Exact Mass495.19
IUPAC Name2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
SMILESCOc1cc(C(=O)N(CCc2cccc(F)c2)CC(=O)O)cc2c1O[C@@](C)(Cc1ccccc1F)C2
InChIInChI=1S/C28H27F2NO5/c1-28(15-19-7-3-4-9-23(19)30)16-21-13-20(14-24(35-2)26(21)36-28)27(34)31(17-25(32)33)11-10-18-6-5-8-22(29)12-18/h3-9,12-14H,10-11,15-17H2,1-2H3,(H,32,33)/t28-/m0/s1
InChIKeyRPCYJJNKONIXFS-NDEPHWFRSA-N
XLogP4.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 124999478) is 2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is COc1cc(C(=O)N(CCc2cccc(F)c2)CC(=O)O)cc2c1O[C@@](C)(Cc1ccccc1F)C2.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The InChIKey is RPCYJJNKONIXFS-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27F2NO5/c1-28(15-19-7-3-4-9-23(19)30)16-21-13-20(14-24(35-2)26(21)36-28)27(34)31(17-25(32)33)11-10-18-6-5-8-22(29)12-18/h3-9,12-14H,10-11,15-17H2,1-2H3,(H,32,33)/t28-/m0/s1.
What are the key properties of 2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 495.52 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 124999478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).