(E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid

C18H16N2O3 — CID 92534719

IUPAC(E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
SMILESCC(=O)c1cccc(-n2c(C)cc(/C=C(\C#N)C(=O)O)c2C)c1
InChIInChI=1S/C18H16N2O3/c1-11-7-15(8-16(10-19)18(22)23)12(2)20(11)17-6-4-5-14(9-17)13(3)21/h4-9H,1-3H3,(H,22,23)/b16-8+
InChIKeyFIZRXNZEKMETSV-LZYBPNLTSA-N
MW308.34 g/mol
LogP3.29
Rot. Bonds4

About (E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid

(E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid (PubChem CID 92534719) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
PubChem CID92534719
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
SMILESCC(=O)c1cccc(-n2c(C)cc(/C=C(\C#N)C(=O)O)c2C)c1
InChIInChI=1S/C18H16N2O3/c1-11-7-15(8-16(10-19)18(22)23)12(2)20(11)17-6-4-5-14(9-17)13(3)21/h4-9H,1-3H3,(H,22,23)/b16-8+
InChIKeyFIZRXNZEKMETSV-LZYBPNLTSA-N
XLogP3.29
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoic acid
CID 2421126
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
3-[3-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 73264398
3-[3-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 21234594
methyl 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351547
3-[[(Z)-2-cyano-3-[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 124551527
2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
CID 5144116
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3749229

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid (CID 92534719) is (E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid is CC(=O)c1cccc(-n2c(C)cc(/C=C(\C#N)C(=O)O)c2C)c1.
What is the InChIKey of (E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is FIZRXNZEKMETSV-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11-7-15(8-16(10-19)18(22)23)12(2)20(11)17-6-4-5-14(9-17)13(3)21/h4-9H,1-3H3,(H,22,23)/b16-8+.
What are the key properties of (E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 308.34 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 92534719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).