2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid

C19H17ClFNO2 — CID 56591600

IUPAC2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
SMILESC=CC1(C)CC(c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)cc21
InChIInChI=1S/C19H17ClFNO2/c1-3-19(2)10-17(11-4-6-15(21)14(20)9-11)22-16-7-5-12(18(23)24)8-13(16)19/h3-9,17,22H,1,10H2,2H3,(H,23,24)
InChIKeyFEKDLQOVMWDYCG-UHFFFAOYSA-N
MW345.80 g/mol
LogP5.18
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid

2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 56591600) has the molecular formula C19H17ClFNO2 and a molecular weight of 345.80 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID56591600
Molecular FormulaC19H17ClFNO2
Molecular Weight345.80 g/mol
Exact Mass345.09
IUPAC Name2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid
SMILESC=CC1(C)CC(c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)cc21
InChIInChI=1S/C19H17ClFNO2/c1-3-19(2)10-17(11-4-6-15(21)14(20)9-11)22-16-7-5-12(18(23)24)8-13(16)19/h3-9,17,22H,1,10H2,2H3,(H,23,24)
InChIKeyFEKDLQOVMWDYCG-UHFFFAOYSA-N
XLogP5.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.80
LogP ≤ 55.18
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-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid (CID 56591600) is 2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid is C=CC1(C)CC(c2ccc(F)c(Cl)c2)Nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is FEKDLQOVMWDYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO2/c1-3-19(2)10-17(11-4-6-15(21)14(20)9-11)22-16-7-5-12(18(23)24)8-13(16)19/h3-9,17,22H,1,10H2,2H3,(H,23,24).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid?
2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 345.80 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-4-ethenyl-4-methyl-2,3-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 56591600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).