(E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid

C16H16N2O4 — CID 39150273

IUPAC(E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
SMILESCOc1ccc(NC(=O)Cn2cccc2/C=C/C(=O)O)cc1
InChIInChI=1S/C16H16N2O4/c1-22-14-7-4-12(5-8-14)17-15(19)11-18-10-2-3-13(18)6-9-16(20)21/h2-10H,11H2,1H3,(H,17,19)(H,20,21)/b9-6+
InChIKeyRRBGCJWNWVNKPS-RMKNXTFCSA-N
MW300.31 g/mol
LogP2.23
Rot. Bonds6

About (E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid

(E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid (PubChem CID 39150273) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
PubChem CID39150273
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
SMILESCOc1ccc(NC(=O)Cn2cccc2/C=C/C(=O)O)cc1
InChIInChI=1S/C16H16N2O4/c1-22-14-7-4-12(5-8-14)17-15(19)11-18-10-2-3-13(18)6-9-16(20)21/h2-10H,11H2,1H3,(H,17,19)(H,20,21)/b9-6+
InChIKeyRRBGCJWNWVNKPS-RMKNXTFCSA-N
XLogP2.23
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-(2-formylpyrrol-1-yl)acetamide
CID 71821989
2-(3-amino-2-oxo-1-pyridinyl)-N-(4-methoxyphenyl)acetamide
CID 62102933
(E)-3-[1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
CID 39147379
2-[2,3-dioxo-4-(2-phenylethyl)pyrazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 22423901
N-(4-tert-butylphenyl)-2-(2-formylpyrrol-1-yl)acetamide
CID 82030896
N-(4-methoxyphenyl)-2-(2-methylimidazol-1-yl)acetamide
CID 55028374
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
N-(2,4-dimethoxyphenyl)-2-(2-formylpyrrol-1-yl)acetamide
CID 71683654
methyl 4-[[2-(5-methoxyindol-1-yl)acetyl]amino]benzoate
CID 29135985
N-(4-methoxyphenyl)-2-(2-oxo-3-propan-2-ylimidazol-1-yl)acetamide
CID 116624934
ethyl 4-[[2-(2-formylpyrrol-1-yl)acetyl]amino]benzoate
CID 71683659
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid (CID 39150273) is (E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid is COc1ccc(NC(=O)Cn2cccc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is RRBGCJWNWVNKPS-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-22-14-7-4-12(5-8-14)17-15(19)11-18-10-2-3-13(18)6-9-16(20)21/h2-10H,11H2,1H3,(H,17,19)(H,20,21)/b9-6+.
What are the key properties of (E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 39150273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).