[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C23H24N2O5 — CID 7768096

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)/C=C/c2cc(C)n(Cc3ccco3)c2C)cc1
InChIInChI=1S/C23H24N2O5/c1-16-13-18(17(2)25(16)14-21-5-4-12-29-21)6-11-23(27)30-15-22(26)24-19-7-9-20(28-3)10-8-19/h4-13H,14-15H2,1-3H3,(H,24,26)/b11-6+
InChIKeyLLDXCZZJQUESFD-IZZDOVSWSA-N
MW408.45 g/mol
LogP3.95
Rot. Bonds8

About [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 7768096) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID7768096
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)/C=C/c2cc(C)n(Cc3ccco3)c2C)cc1
InChIInChI=1S/C23H24N2O5/c1-16-13-18(17(2)25(16)14-21-5-4-12-29-21)6-11-23(27)30-15-22(26)24-19-7-9-20(28-3)10-8-19/h4-13H,14-15H2,1-3H3,(H,24,26)/b11-6+
InChIKeyLLDXCZZJQUESFD-IZZDOVSWSA-N
XLogP3.95
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7758055
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3267224
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768073
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526558
[2-(4-ethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731544
N,N-diethyl-4-[[(E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzamide
CID 8503780
[(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768025
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731706
[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731634
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 8953651
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698650

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 7768096) is [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COc1ccc(NC(=O)COC(=O)/C=C/c2cc(C)n(Cc3ccco3)c2C)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is LLDXCZZJQUESFD-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-16-13-18(17(2)25(16)14-21-5-4-12-29-21)6-11-23(27)30-15-22(26)24-19-7-9-20(28-3)10-8-19/h4-13H,14-15H2,1-3H3,(H,24,26)/b11-6+.
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 408.45 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7768096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).