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

C21H14Cl2N2O2 — CID 22302900

IUPAC(Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile
SMILESCc1oc(-c2ccc(Cl)cc2)cc1C(=O)/C(C#N)=C\Nc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N2O2/c1-13-19(10-20(27-13)14-2-4-16(22)5-3-14)21(26)15(11-24)12-25-18-8-6-17(23)7-9-18/h2-10,12,25H,1H3/b15-12-
InChIKeyLXNYQXRCHBKAJQ-QINSGFPZSA-N
MW397.26 g/mol
LogP6.26
Rot. Bonds5

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

(Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile (PubChem CID 22302900) has the molecular formula C21H14Cl2N2O2 and a molecular weight of 397.26 g/mol. Its IUPAC name is (Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile
PubChem CID22302900
Molecular FormulaC21H14Cl2N2O2
Molecular Weight397.26 g/mol
Exact Mass396.04
IUPAC Name(Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile
SMILESCc1oc(-c2ccc(Cl)cc2)cc1C(=O)/C(C#N)=C\Nc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N2O2/c1-13-19(10-20(27-13)14-2-4-16(22)5-3-14)21(26)15(11-24)12-25-18-8-6-17(23)7-9-18/h2-10,12,25H,1H3/b15-12-
InChIKeyLXNYQXRCHBKAJQ-QINSGFPZSA-N
XLogP6.26
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.26
LogP ≤ 56.26
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-methylanilino)-2-(2-methyl-5-phenylfuran-3-carbonyl)prop-2-enenitrile
CID 2742259
2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2742229
(E)-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 780393
(E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 102382486
N-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide
CID 16651378
5-(4-chlorophenyl)-N-(3-fluorophenyl)-2-methylfuran-3-carboxamide
CID 16651382
5-(4-chlorophenyl)-N-(2-hydroxyethyl)-2-methylfuran-3-carboxamide
CID 16651453
4-(4-acetyl-5-methylfuran-2-yl)benzonitrile
CID 163755510
3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile
CID 67024226
N-(2-chlorophenyl)-5-(4-chlorophenyl)-2-methylfuran-3-carboxamide
CID 2742801
2-methyl-N,5-bis(4-methylphenyl)furan-3-carboxamide
CID 16650715
(4-chlorophenyl)-(2-methyl-5-phenylfuran-3-yl)methanone
CID 10827816

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile (CID 22302900) is (Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile is Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)/C(C#N)=C\Nc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile?
The InChIKey is LXNYQXRCHBKAJQ-QINSGFPZSA-N. The full InChI is InChI=1S/C21H14Cl2N2O2/c1-13-19(10-20(27-13)14-2-4-16(22)5-3-14)21(26)15(11-24)12-25-18-8-6-17(23)7-9-18/h2-10,12,25H,1H3/b15-12-.
What are the key properties of (Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile?
(Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile has a molecular weight of 397.26 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 22302900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).