(2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide

C19H18ClF3N2O2 — CID 166091593

IUPAC(2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide
SMILESC=C/C(CC(F)(F)F)=C(\C=C/C)C(=O)Nc1cc(Cl)c2c(c1)CCC(=O)N2
InChIInChI=1S/C19H18ClF3N2O2/c1-3-5-14(11(4-2)10-19(21,22)23)18(27)24-13-8-12-6-7-16(26)25-17(12)15(20)9-13/h3-5,8-9H,2,6-7,10H2,1H3,(H,24,27)(H,25,26)/b5-3-,14-11-
InChIKeyWJSQRLPZVXJNRS-CISMGOILSA-N
MW398.81 g/mol
LogP5.17
Rot. Bonds5

About (2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide

(2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide (PubChem CID 166091593) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is (2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide
PubChem CID166091593
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC Name(2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide
SMILESC=C/C(CC(F)(F)F)=C(\C=C/C)C(=O)Nc1cc(Cl)c2c(c1)CCC(=O)N2
InChIInChI=1S/C19H18ClF3N2O2/c1-3-5-14(11(4-2)10-19(21,22)23)18(27)24-13-8-12-6-7-16(26)25-17(12)15(20)9-13/h3-5,8-9H,2,6-7,10H2,1H3,(H,24,27)(H,25,26)/b5-3-,14-11-
InChIKeyWJSQRLPZVXJNRS-CISMGOILSA-N
XLogP5.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.81
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide?
The IUPAC name of (2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide (CID 166091593) is (2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide?
The canonical SMILES for (2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide is C=C/C(CC(F)(F)F)=C(\C=C/C)C(=O)Nc1cc(Cl)c2c(c1)CCC(=O)N2.
What is the InChIKey of (2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide?
The InChIKey is WJSQRLPZVXJNRS-CISMGOILSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c1-3-5-14(11(4-2)10-19(21,22)23)18(27)24-13-8-12-6-7-16(26)25-17(12)15(20)9-13/h3-5,8-9H,2,6-7,10H2,1H3,(H,24,27)(H,25,26)/b5-3-,14-11-.
What are the key properties of (2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide?
(2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide has a molecular weight of 398.81 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(8-chloro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-2-[(Z)-prop-1-enyl]-3-(2,2,2-trifluoroethyl)penta-2,4-dienamide is sourced from PubChem (CID 166091593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).