1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile

C19H13FN2O — CID 67833365

IUPAC1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile
SMILESN#CC1C=Cc2ccccc2N1C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H13FN2O/c20-16-9-5-14(6-10-16)7-12-19(23)22-17(13-21)11-8-15-3-1-2-4-18(15)22/h1-12,17H/b12-7+
InChIKeyNVMVDXCMUIOTPQ-KPKJPENVSA-N
MW304.32 g/mol
LogP3.79
Rot. Bonds2

About 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile

1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile (PubChem CID 67833365) has the molecular formula C19H13FN2O and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile.

Molecular Properties

Compound Name1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile
PubChem CID67833365
Molecular FormulaC19H13FN2O
Molecular Weight304.32 g/mol
Exact Mass304.10
IUPAC Name1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile
SMILESN#CC1C=Cc2ccccc2N1C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H13FN2O/c20-16-9-5-14(6-10-16)7-12-19(23)22-17(13-21)11-8-15-3-1-2-4-18(15)22/h1-12,17H/b12-7+
InChIKeyNVMVDXCMUIOTPQ-KPKJPENVSA-N
XLogP3.79
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chlorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile
CID 54432068
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
3-[3-(4-fluorophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 72797044
1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 3648502
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
(E)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 18284496
(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-phenylprop-2-en-1-one
CID 73168133
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771054
1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 126796107
(E)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 35206012
N-(4-fluorophenyl)-2-[3-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,4-dihydroquinoxalin-2-yl]acetamide
CID 44615368
(E)-3-(4-fluorophenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]prop-2-en-1-one
CID 37451889

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile?
The IUPAC name of 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile (CID 67833365) is 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile.
What is the SMILES notation for 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile?
The canonical SMILES for 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile is N#CC1C=Cc2ccccc2N1C(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile?
The InChIKey is NVMVDXCMUIOTPQ-KPKJPENVSA-N. The full InChI is InChI=1S/C19H13FN2O/c20-16-9-5-14(6-10-16)7-12-19(23)22-17(13-21)11-8-15-3-1-2-4-18(15)22/h1-12,17H/b12-7+.
What are the key properties of 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile?
1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile has a molecular weight of 304.32 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-2H-quinoline-2-carbonitrile is sourced from PubChem (CID 67833365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).