3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C18H20N2O3 — CID 10781399

IUPAC3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C18H20N2O3/c1-11(2)16-12(3)19-17(18(22)23)14(16)9-10-15(21)20-13-7-5-4-6-8-13/h4-11,19H,1-3H3,(H,20,21)(H,22,23)/b10-9+
InChIKeyBFYPCEBKUDDKRX-MDZDMXLPSA-N
MW312.37 g/mol
LogP3.80
Rot. Bonds5

About 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 10781399) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID10781399
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1C(C)C
InChIInChI=1S/C18H20N2O3/c1-11(2)16-12(3)19-17(18(22)23)14(16)9-10-15(21)20-13-7-5-4-6-8-13/h4-11,19H,1-3H3,(H,20,21)(H,22,23)/b10-9+
InChIKeyBFYPCEBKUDDKRX-MDZDMXLPSA-N
XLogP3.80
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid
CID 10548427
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid
CID 10673218
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dibromo-1H-pyrrole-2-carboxylic acid
CID 10364439
methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate
CID 10645226
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
(E)-N-phenyl-3-propan-2-ylsulfanylprop-2-enamide
CID 69128150
(Z)-N-phenylbut-2-enamide
CID 59909226
ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate
CID 10618692
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10741228
(E)-N-(4-anilinophenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552036
(E)-4-oxo-N-phenyl-4-(4-propan-2-ylphenyl)but-2-enamide
CID 71654019

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 10781399) is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1C(C)C.
What is the InChIKey of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is BFYPCEBKUDDKRX-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-11(2)16-12(3)19-17(18(22)23)14(16)9-10-15(21)20-13-7-5-4-6-8-13/h4-11,19H,1-3H3,(H,20,21)(H,22,23)/b10-9+.
What are the key properties of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 10781399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).