(Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile

C20H11F2NOS — CID 95041770

IUPAC(Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(-c2ccccc2)cs1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H11F2NOS/c21-18-7-6-14(10-19(18)22)20(24)15(11-23)8-17-9-16(12-25-17)13-4-2-1-3-5-13/h1-10,12H/b15-8-
InChIKeyNOPGJXQIVPRBMT-NVNXTCNLSA-N
MW351.38 g/mol
LogP5.48
Rot. Bonds4

About (Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile

(Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile (PubChem CID 95041770) has the molecular formula C20H11F2NOS and a molecular weight of 351.38 g/mol. Its IUPAC name is (Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile
PubChem CID95041770
Molecular FormulaC20H11F2NOS
Molecular Weight351.38 g/mol
Exact Mass351.05
IUPAC Name(Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(-c2ccccc2)cs1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H11F2NOS/c21-18-7-6-14(10-19(18)22)20(24)15(11-23)8-17-9-16(12-25-17)13-4-2-1-3-5-13/h1-10,12H/b15-8-
InChIKeyNOPGJXQIVPRBMT-NVNXTCNLSA-N
XLogP5.48
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.38
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337234
(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338136
(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 9337068
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911703
2-(3,4-difluorophenyl)-2-oxoacetic acid
CID 23092017
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360
[2,5-bis(2-cyano-3-oxo-3-phenylprop-1-enyl)-4-(2,3,4,5,6-pentafluorophenyl)sulfonyloxyphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 123450138
1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone
CID 8876236
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075
(E)-2-cyano-N-(2,4-difluorophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 9252394
(E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 9337835
(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828834

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile (CID 95041770) is (Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile is N#C/C(=C/c1cc(-c2ccccc2)cs1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is NOPGJXQIVPRBMT-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H11F2NOS/c21-18-7-6-14(10-19(18)22)20(24)15(11-23)8-17-9-16(12-25-17)13-4-2-1-3-5-13/h1-10,12H/b15-8-.
What are the key properties of (Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile?
(Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 351.38 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 95041770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).