2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile

C22H16ClNO2 — CID 2742229

IUPAC2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(C=C(C#N)C(=O)c2cc(-c3ccc(Cl)cc3)oc2C)cc1
InChIInChI=1S/C22H16ClNO2/c1-14-3-5-16(6-4-14)11-18(13-24)22(25)20-12-21(26-15(20)2)17-7-9-19(23)10-8-17/h3-12H,1-2H3
InChIKeyHGLVHRCHIADSKZ-UHFFFAOYSA-N
MW361.83 g/mol
LogP6.01
Rot. Bonds4

About 2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile

2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile (PubChem CID 2742229) has the molecular formula C22H16ClNO2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile
PubChem CID2742229
Molecular FormulaC22H16ClNO2
Molecular Weight361.83 g/mol
Exact Mass361.09
IUPAC Name2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(C=C(C#N)C(=O)c2cc(-c3ccc(Cl)cc3)oc2C)cc1
InChIInChI=1S/C22H16ClNO2/c1-14-3-5-16(6-4-14)11-18(13-24)22(25)20-12-21(26-15(20)2)17-7-9-19(23)10-8-17/h3-12H,1-2H3
InChIKeyHGLVHRCHIADSKZ-UHFFFAOYSA-N
XLogP6.01
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 56.01
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

(Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile
CID 22302900
(Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile
CID 2742259
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4147668
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
4-(4-acetyl-5-methylfuran-2-yl)benzonitrile
CID 163755510
(E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 9337914
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 7344431
(4-chlorophenyl)-(2-methyl-5-phenylfuran-3-yl)methanone
CID 10827816
5-(4-chlorophenyl)-N-(2-hydroxyethyl)-2-methylfuran-3-carboxamide
CID 16651453

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile (CID 2742229) is 2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(C=C(C#N)C(=O)c2cc(-c3ccc(Cl)cc3)oc2C)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is HGLVHRCHIADSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO2/c1-14-3-5-16(6-4-14)11-18(13-24)22(25)20-12-21(26-15(20)2)17-7-9-19(23)10-8-17/h3-12H,1-2H3.
What are the key properties of 2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile?
2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 361.83 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 2742229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).