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

C22H18N2O5 — CID 10548427

IUPAC3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C22H18N2O5/c1-14-20(29-22(28)15-8-4-2-5-9-15)17(19(23-14)21(26)27)12-13-18(25)24-16-10-6-3-7-11-16/h2-13,23H,1H3,(H,24,25)(H,26,27)/b13-12+
InChIKeyNWIPULKZPWQVET-OUKQBFOZSA-N
MW390.40 g/mol
LogP3.89
Rot. Bonds6

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

3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 10548427) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID10548427
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C22H18N2O5/c1-14-20(29-22(28)15-8-4-2-5-9-15)17(19(23-14)21(26)27)12-13-18(25)24-16-10-6-3-7-11-16/h2-13,23H,1H3,(H,24,25)(H,26,27)/b13-12+
InChIKeyNWIPULKZPWQVET-OUKQBFOZSA-N
XLogP3.89
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 10781399
methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate
CID 10645226
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]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10741228
ethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-bromo-1H-pyrrole-2-carboxylate
CID 10618692
methyl 4-[3-(2-bromophenyl)prop-2-enoylamino]benzoate
CID 78777184
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate
CID 67103271
(E)-4-oxo-N,4-diphenylbut-2-enamide
CID 12588042
(E)-N-(4-anilinophenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552036

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid (CID 10548427) is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is NWIPULKZPWQVET-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-14-20(29-22(28)15-8-4-2-5-9-15)17(19(23-14)21(26)27)12-13-18(25)24-16-10-6-3-7-11-16/h2-13,23H,1H3,(H,24,25)(H,26,27)/b13-12+.
What are the key properties of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid?
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 390.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 10548427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).