[2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C16H16N2O5 — CID 9385461

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)cc1
InChIInChI=1S/C16H16N2O5/c1-10(19)11-7-14(17-8-11)16(21)23-9-15(20)18-12-3-5-13(22-2)6-4-12/h3-8,17H,9H2,1-2H3,(H,18,20)
InChIKeySMMQPYGONMZVSJ-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.02
Rot. Bonds6

About [2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385461) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385461
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)cc1
InChIInChI=1S/C16H16N2O5/c1-10(19)11-7-14(17-8-11)16(21)23-9-15(20)18-12-3-5-13(22-2)6-4-12/h3-8,17H,9H2,1-2H3,(H,18,20)
InChIKeySMMQPYGONMZVSJ-UHFFFAOYSA-N
XLogP2.02
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385425
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385448
[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385635
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386137
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582238
2-O-[2-(4-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505239
[2-(2-ethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385469
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 18092389
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385563
[2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53270028
[2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925007

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385461) is [2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is COc1ccc(NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is SMMQPYGONMZVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-10(19)11-7-14(17-8-11)16(21)23-9-15(20)18-12-3-5-13(22-2)6-4-12/h3-8,17H,9H2,1-2H3,(H,18,20).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).