2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid

C20H16ClNO3 — CID 45115573

IUPAC2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C20H16ClNO3/c1-2-6-14(20(24)25)18-17(12-7-4-3-5-8-12)15-11-13(21)9-10-16(15)22-19(18)23/h2-5,7-11,14H,1,6H2,(H,22,23)(H,24,25)
InChIKeyVTYFWGGPJJWNMF-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.59
Rot. Bonds5

About 2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid

2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid (PubChem CID 45115573) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid
PubChem CID45115573
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid
SMILESC=CCC(C(=O)O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C20H16ClNO3/c1-2-6-14(20(24)25)18-17(12-7-4-3-5-8-12)15-11-13(21)9-10-16(15)22-19(18)23/h2-5,7-11,14H,1,6H2,(H,22,23)(H,24,25)
InChIKeyVTYFWGGPJJWNMF-UHFFFAOYSA-N
XLogP4.59
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid?
The IUPAC name of 2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid (CID 45115573) is 2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid.
What is the SMILES notation for 2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid?
The canonical SMILES for 2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid is C=CCC(C(=O)O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid?
The InChIKey is VTYFWGGPJJWNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3/c1-2-6-14(20(24)25)18-17(12-7-4-3-5-8-12)15-11-13(21)9-10-16(15)22-19(18)23/h2-5,7-11,14H,1,6H2,(H,22,23)(H,24,25).
What are the key properties of 2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid?
2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid has a molecular weight of 353.81 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)pent-4-enoic acid is sourced from PubChem (CID 45115573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).