2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid

C20H17ClFNO3 — CID 126662229

IUPAC2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid
SMILESC/C(=C\c1c(F)cccc1Cl)c1ccc2c(c1)CC(CC(=O)O)C(=O)N2
InChIInChI=1S/C20H17ClFNO3/c1-11(7-15-16(21)3-2-4-17(15)22)12-5-6-18-13(8-12)9-14(10-19(24)25)20(26)23-18/h2-8,14H,9-10H2,1H3,(H,23,26)(H,24,25)/b11-7+
InChIKeyHDWJYBRNFYWASB-YRNVUSSQSA-N
MW373.81 g/mol
LogP4.63
Rot. Bonds4

About 2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid

2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid (PubChem CID 126662229) has the molecular formula C20H17ClFNO3 and a molecular weight of 373.81 g/mol. Its IUPAC name is 2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid
PubChem CID126662229
Molecular FormulaC20H17ClFNO3
Molecular Weight373.81 g/mol
Exact Mass373.09
IUPAC Name2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid
SMILESC/C(=C\c1c(F)cccc1Cl)c1ccc2c(c1)CC(CC(=O)O)C(=O)N2
InChIInChI=1S/C20H17ClFNO3/c1-11(7-15-16(21)3-2-4-17(15)22)12-5-6-18-13(8-12)9-14(10-19(24)25)20(26)23-18/h2-8,14H,9-10H2,1H3,(H,23,26)(H,24,25)/b11-7+
InChIKeyHDWJYBRNFYWASB-YRNVUSSQSA-N
XLogP4.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid?
The IUPAC name of 2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid (CID 126662229) is 2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid is C/C(=C\c1c(F)cccc1Cl)c1ccc2c(c1)CC(CC(=O)O)C(=O)N2.
What is the InChIKey of 2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid?
The InChIKey is HDWJYBRNFYWASB-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H17ClFNO3/c1-11(7-15-16(21)3-2-4-17(15)22)12-5-6-18-13(8-12)9-14(10-19(24)25)20(26)23-18/h2-8,14H,9-10H2,1H3,(H,23,26)(H,24,25)/b11-7+.
What are the key properties of 2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid?
2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid has a molecular weight of 373.81 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid is sourced from PubChem (CID 126662229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).