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

C27H24F3NO5 — CID 110077087

IUPAC2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
SMILESCOc1cc(C(=O)N(CC(=O)O)Cc2cc(F)cc(F)c2)cc2c1OC(C)(Cc1ccccc1F)C2
InChIInChI=1S/C27H24F3NO5/c1-27(12-17-5-3-4-6-22(17)30)13-19-9-18(10-23(35-2)25(19)36-27)26(34)31(15-24(32)33)14-16-7-20(28)11-21(29)8-16/h3-11H,12-15H2,1-2H3,(H,32,33)
InChIKeyQHKKOZQRHIETRP-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.78
Rot. Bonds8

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

2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 110077087) has the molecular formula C27H24F3NO5 and a molecular weight of 499.49 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
PubChem CID110077087
Molecular FormulaC27H24F3NO5
Molecular Weight499.49 g/mol
Exact Mass499.16
IUPAC Name2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
SMILESCOc1cc(C(=O)N(CC(=O)O)Cc2cc(F)cc(F)c2)cc2c1OC(C)(Cc1ccccc1F)C2
InChIInChI=1S/C27H24F3NO5/c1-27(12-17-5-3-4-6-22(17)30)13-19-9-18(10-23(35-2)25(19)36-27)26(34)31(15-24(32)33)14-16-7-20(28)11-21(29)8-16/h3-11H,12-15H2,1-2H3,(H,32,33)
InChIKeyQHKKOZQRHIETRP-UHFFFAOYSA-N
XLogP4.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 110077087) is 2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is COc1cc(C(=O)N(CC(=O)O)Cc2cc(F)cc(F)c2)cc2c1OC(C)(Cc1ccccc1F)C2.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
The InChIKey is QHKKOZQRHIETRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO5/c1-27(12-17-5-3-4-6-22(17)30)13-19-9-18(10-23(35-2)25(19)36-27)26(34)31(15-24(32)33)14-16-7-20(28)11-21(29)8-16/h3-11H,12-15H2,1-2H3,(H,32,33).
What are the key properties of 2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?
2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 499.49 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl-[2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 110077087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).