3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

C28H20F4N2O4 — CID 146584931

IUPAC3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2cc(F)c(F)cc2OC2CC2)c2cccnc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C28H20F4N2O4/c29-19-4-1-5-20(30)25(19)27(35)34-23(28(36)37)11-14-6-9-16(17-3-2-10-33-26(14)17)18-12-21(31)22(32)13-24(18)38-15-7-8-15/h1-6,9-10,12-13,15,23H,7-8,11H2,(H,34,35)(H,36,37)
InChIKeyOENKPADSOUMVKF-UHFFFAOYSA-N
MW524.47 g/mol
LogP5.43
Rot. Bonds8

About 3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 146584931) has the molecular formula C28H20F4N2O4 and a molecular weight of 524.47 g/mol. Its IUPAC name is 3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
PubChem CID146584931
Molecular FormulaC28H20F4N2O4
Molecular Weight524.47 g/mol
Exact Mass524.14
IUPAC Name3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2cc(F)c(F)cc2OC2CC2)c2cccnc12)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C28H20F4N2O4/c29-19-4-1-5-20(30)25(19)27(35)34-23(28(36)37)11-14-6-9-16(17-3-2-10-33-26(14)17)18-12-21(31)22(32)13-24(18)38-15-7-8-15/h1-6,9-10,12-13,15,23H,7-8,11H2,(H,34,35)(H,36,37)
InChIKeyOENKPADSOUMVKF-UHFFFAOYSA-N
XLogP5.43
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 146584931) is 3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is O=C(NC(Cc1ccc(-c2cc(F)c(F)cc2OC2CC2)c2cccnc12)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of 3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The InChIKey is OENKPADSOUMVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N2O4/c29-19-4-1-5-20(30)25(19)27(35)34-23(28(36)37)11-14-6-9-16(17-3-2-10-33-26(14)17)18-12-21(31)22(32)13-24(18)38-15-7-8-15/h1-6,9-10,12-13,15,23H,7-8,11H2,(H,34,35)(H,36,37).
What are the key properties of 3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid has a molecular weight of 524.47 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-cyclopropyloxy-4,5-difluorophenyl)quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146584931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).