2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid

C32H25ClN2O4 — CID 142768333

IUPAC2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid
SMILESO=C(NC(CCc1ccccc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)c1ccco1
InChIInChI=1S/C32H25ClN2O4/c33-25-14-11-23-12-16-26(34-29(23)20-25)15-10-21-5-3-7-24(19-21)28(35-31(36)30-9-4-18-39-30)17-13-22-6-1-2-8-27(22)32(37)38/h1-12,14-16,18-20,28H,13,17H2,(H,35,36)(H,37,38)/b15-10+
InChIKeyPGMPFIXYIDDOPS-XNTDXEJSSA-N
MW537.02 g/mol
LogP7.45
Rot. Bonds9

About 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid

2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid (PubChem CID 142768333) has the molecular formula C32H25ClN2O4 and a molecular weight of 537.02 g/mol. Its IUPAC name is 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid
PubChem CID142768333
Molecular FormulaC32H25ClN2O4
Molecular Weight537.02 g/mol
Exact Mass536.15
IUPAC Name2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid
SMILESO=C(NC(CCc1ccccc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)c1ccco1
InChIInChI=1S/C32H25ClN2O4/c33-25-14-11-23-12-16-26(34-29(23)20-25)15-10-21-5-3-7-24(19-21)28(35-31(36)30-9-4-18-39-30)17-13-22-6-1-2-8-27(22)32(37)38/h1-12,14-16,18-20,28H,13,17H2,(H,35,36)(H,37,38)/b15-10+
InChIKeyPGMPFIXYIDDOPS-XNTDXEJSSA-N
XLogP7.45
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid?
The IUPAC name of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid (CID 142768333) is 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid.
What is the SMILES notation for 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid?
The canonical SMILES for 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid is O=C(NC(CCc1ccccc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)c1ccco1.
What is the InChIKey of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid?
The InChIKey is PGMPFIXYIDDOPS-XNTDXEJSSA-N. The full InChI is InChI=1S/C32H25ClN2O4/c33-25-14-11-23-12-16-26(34-29(23)20-25)15-10-21-5-3-7-24(19-21)28(35-31(36)30-9-4-18-39-30)17-13-22-6-1-2-8-27(22)32(37)38/h1-12,14-16,18-20,28H,13,17H2,(H,35,36)(H,37,38)/b15-10+.
What are the key properties of 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid?
2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid has a molecular weight of 537.02 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(furan-2-carbonylamino)propyl]benzoic acid is sourced from PubChem (CID 142768333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).