ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate

C21H23NO7 — CID 108763583

IUPACethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)cc2OC)oc(C)c1C(C)=O
InChIInChI=1S/C21H23NO7/c1-6-28-21(25)19-18(12(2)23)13(3)29-20(19)22-17(24)10-8-14-7-9-15(26-4)11-16(14)27-5/h7-11H,6H2,1-5H3,(H,22,24)/b10-8+
InChIKeyPJXHSYBBXSLCDU-CSKARUKUSA-N
MW401.42 g/mol
LogP3.64
Rot. Bonds8

About ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate

ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate (PubChem CID 108763583) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
PubChem CID108763583
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Nameethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)cc2OC)oc(C)c1C(C)=O
InChIInChI=1S/C21H23NO7/c1-6-28-21(25)19-18(12(2)23)13(3)29-20(19)22-17(24)10-8-14-7-9-15(26-4)11-16(14)27-5/h7-11H,6H2,1-5H3,(H,22,24)/b10-8+
InChIKeyPJXHSYBBXSLCDU-CSKARUKUSA-N
XLogP3.64
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate
CID 108762216
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763592
ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
CID 108763594
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763584
ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate
CID 108763637
ethyl 2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1178375
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-acetyl-2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-methylfuran-3-carboxylate
CID 108763545
diethyl 2-[(2,6-dimethoxybenzoyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762112
ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9211613
N-butan-2-yl-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3598582

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate (CID 108763583) is ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC)cc2OC)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate?
The InChIKey is PJXHSYBBXSLCDU-CSKARUKUSA-N. The full InChI is InChI=1S/C21H23NO7/c1-6-28-21(25)19-18(12(2)23)13(3)29-20(19)22-17(24)10-8-14-7-9-15(26-4)11-16(14)27-5/h7-11H,6H2,1-5H3,(H,22,24)/b10-8+.
What are the key properties of ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate is sourced from PubChem (CID 108763583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).