(Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide

C32H29Cl2N3O2 — CID 126239447

IUPAC(Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C32H29Cl2N3O2/c1-22-17-26(18-27(20-35)32(38)36-16-6-9-24-7-4-3-5-8-24)23(2)37(22)29-12-14-30(15-13-29)39-21-25-10-11-28(33)19-31(25)34/h3-5,7-8,10-15,17-19H,6,9,16,21H2,1-2H3,(H,36,38)/b27-18-
InChIKeyUKPRABYRNJIWCO-IMRQLAEWSA-N
MW558.51 g/mol
LogP7.64
Rot. Bonds10

About (Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126239447) has the molecular formula C32H29Cl2N3O2 and a molecular weight of 558.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126239447
Molecular FormulaC32H29Cl2N3O2
Molecular Weight558.51 g/mol
Exact Mass557.16
IUPAC Name(Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
SMILESCc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C32H29Cl2N3O2/c1-22-17-26(18-27(20-35)32(38)36-16-6-9-24-7-4-3-5-8-24)23(2)37(22)29-12-14-30(15-13-29)39-21-25-10-11-28(33)19-31(25)34/h3-5,7-8,10-15,17-19H,6,9,16,21H2,1-2H3,(H,36,38)/b27-18-
InChIKeyUKPRABYRNJIWCO-IMRQLAEWSA-N
XLogP7.64
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126249059
(E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227001
(E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227234
(Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126243438
(Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126236406
(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126248858
methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
CID 126240380
2-cyano-3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 3432852
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 3838575
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126251451
(E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
CID 21215997
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 126193426

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide (CID 126239447) is (Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is UKPRABYRNJIWCO-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H29Cl2N3O2/c1-22-17-26(18-27(20-35)32(38)36-16-6-9-24-7-4-3-5-8-24)23(2)37(22)29-12-14-30(15-13-29)39-21-25-10-11-28(33)19-31(25)34/h3-5,7-8,10-15,17-19H,6,9,16,21H2,1-2H3,(H,36,38)/b27-18-.
What are the key properties of (Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?
(Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 558.51 g/mol, XLogP of 7.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126239447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).