ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C25H22N2O3 — CID 7927654

IUPACethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)/C(C#N)=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H22N2O3/c1-4-30-25(29)23-17(3)27-16(2)22(23)24(28)21(15-26)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-14,27H,4H2,1-3H3/b21-14+
InChIKeyVWCAAVDXAXHVMY-KGENOOAVSA-N
MW398.46 g/mol
LogP5.27
Rot. Bonds6

About ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7927654) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7927654
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Nameethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)/C(C#N)=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H22N2O3/c1-4-30-25(29)23-17(3)27-16(2)22(23)24(28)21(15-26)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-14,27H,4H2,1-3H3/b21-14+
InChIKeyVWCAAVDXAXHVMY-KGENOOAVSA-N
XLogP5.27
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
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'}

Analyze ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7927648
ethyl 4-[2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4806301
ethyl 4-[(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7481295
ethyl 4-[(E)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213031
ethyl 4-[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213661
ethyl 4-[(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213663
ethyl 4-[(E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7481298
(E)-3-(4-butoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 7971389
(E)-2-cyano-N,N-dimethyl-3-(4-phenylphenyl)prop-2-enamide
CID 132546388
3-(4-ethoxy-3-methoxyphenyl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 4538642
ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1181708
ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55838706

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 7927654) is ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)/C(C#N)=C/c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is VWCAAVDXAXHVMY-KGENOOAVSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-4-30-25(29)23-17(3)27-16(2)22(23)24(28)21(15-26)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-14,27H,4H2,1-3H3/b21-14+.
What are the key properties of ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7927654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).