methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H18N2O3 — CID 704170

IUPACmethyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C#N)=CC=Cc2ccccc2)c1C
InChIInChI=1S/C20H18N2O3/c1-13-17(20(24)25-3)14(2)22-18(13)19(23)16(12-21)11-7-10-15-8-5-4-6-9-15/h4-11,22H,1-3H3
InChIKeyUHYWANDEDCDFTR-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.76
Rot. Bonds5

About methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 704170) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID704170
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C#N)=CC=Cc2ccccc2)c1C
InChIInChI=1S/C20H18N2O3/c1-13-17(20(24)25-3)14(2)22-18(13)19(23)16(12-21)11-7-10-15-8-5-4-6-9-15/h4-11,22H,1-3H3
InChIKeyUHYWANDEDCDFTR-UHFFFAOYSA-N
XLogP3.76
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.76
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55838706
(2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile
CID 9337821
(2Z,4E)-2-cyano-N-(2-methoxyethyl)-5-phenylpenta-2,4-dienamide
CID 2343498
(2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide
CID 126392520
methyl 5-[(2S)-2-[(E)-2-cyano-3-(4-methylphenyl)prop-2-enoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7581577
(2E,4E)-2-cyano-N-(3-methoxypropyl)-5-phenylpenta-2,4-dienamide
CID 6076664
(2E,4E)-2-cyano-N-(2-methylcyclohexyl)-5-phenylpenta-2,4-dienamide
CID 5349952
ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 72689108
methyl 2,4-dimethyl-5-(phenylmethoxycarbamoyl)-1H-pyrrole-3-carboxylate
CID 17426403
(2E,4E)-2-cyano-N-(4-fluorophenyl)-5-phenylpenta-2,4-dienamide
CID 6106364
octyl 2-cyano-5-phenylpenta-2,4-dienoate
CID 72606542
2-O-(cyanomethyl) 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660216

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 704170) is methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C#N)=CC=Cc2ccccc2)c1C.
What is the InChIKey of methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is UHYWANDEDCDFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13-17(20(24)25-3)14(2)22-18(13)19(23)16(12-21)11-7-10-15-8-5-4-6-9-15/h4-11,22H,1-3H3.
What are the key properties of methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 704170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).