(Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile

C22H18N2O2 — CID 2742259

IUPAC(Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile
SMILESCc1ccc(N/C=C(/C#N)C(=O)c2cc(-c3ccccc3)oc2C)cc1
InChIInChI=1S/C22H18N2O2/c1-15-8-10-19(11-9-15)24-14-18(13-23)22(25)20-12-21(26-16(20)2)17-6-4-3-5-7-17/h3-12,14,24H,1-2H3/b18-14-
InChIKeyDLAYHIHMLNNQSG-JXAWBTAJSA-N
MW342.40 g/mol
LogP5.27
Rot. Bonds5

About (Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile

(Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile (PubChem CID 2742259) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile
PubChem CID2742259
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name(Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile
SMILESCc1ccc(N/C=C(/C#N)C(=O)c2cc(-c3ccccc3)oc2C)cc1
InChIInChI=1S/C22H18N2O2/c1-15-8-10-19(11-9-15)24-14-18(13-23)22(25)20-12-21(26-16(20)2)17-6-4-3-5-7-17/h3-12,14,24H,1-2H3/b18-14-
InChIKeyDLAYHIHMLNNQSG-JXAWBTAJSA-N
XLogP5.27
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2742229
2-methyl-5-(4-methylphenyl)furan-3-carboxylic acid
CID 2794742
2-methyl-N,5-bis(4-methylphenyl)furan-3-carboxamide
CID 16650715
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
N-(4-iodophenyl)-2-methyl-5-phenylfuran-3-carboxamide
CID 1340506
4-(4-acetyl-5-methylfuran-2-yl)benzonitrile
CID 163755510
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817306
N-(4-acetylphenyl)-2-methyl-5-phenylfuran-3-carboxamide
CID 16650627
3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile
CID 67024226
N-(4-carbamoylphenyl)-2-methyl-5-phenylfuran-3-carboxamide
CID 17015561

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile (CID 2742259) is (Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile is Cc1ccc(N/C=C(/C#N)C(=O)c2cc(-c3ccccc3)oc2C)cc1.
What is the InChIKey of (Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile?
The InChIKey is DLAYHIHMLNNQSG-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-15-8-10-19(11-9-15)24-14-18(13-23)22(25)20-12-21(26-16(20)2)17-6-4-3-5-7-17/h3-12,14,24H,1-2H3/b18-14-.
What are the key properties of (Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile?
(Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile has a molecular weight of 342.40 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2742259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).