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

C22H23NO8 — CID 108763594

IUPACethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)oc(C)c1C(C)=O
InChIInChI=1S/C22H23NO8/c1-6-29-22(27)20-19(12(2)24)13(3)30-21(20)23-18(26)10-8-15-7-9-16(31-14(4)25)17(11-15)28-5/h7-11H,6H2,1-5H3,(H,23,26)/b10-8+
InChIKeyMCDVEMQJJMEKFW-CSKARUKUSA-N
MW429.43 g/mol
LogP3.55
Rot. Bonds8

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

ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate (PubChem CID 108763594) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
PubChem CID108763594
Molecular FormulaC22H23NO8
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Nameethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)oc(C)c1C(C)=O
InChIInChI=1S/C22H23NO8/c1-6-29-22(27)20-19(12(2)24)13(3)30-21(20)23-18(26)10-8-15-7-9-16(31-14(4)25)17(11-15)28-5/h7-11H,6H2,1-5H3,(H,23,26)/b10-8+
InChIKeyMCDVEMQJJMEKFW-CSKARUKUSA-N
XLogP3.55
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-acetyl-5-methyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763592
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763584
ethyl 4-acetyl-2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate
CID 108763583
ethyl 5-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765277
diethyl 2-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3,4-dicarboxylate
CID 108762216
[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
CID 129252363
diethyl 2-[(3,4-dimethoxybenzoyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762099
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
ethyl 4-acetyl-5-methyl-2-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate
CID 7715496
ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 2373035
ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate
CID 70434982
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate (CID 108763594) is ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate?
The InChIKey is MCDVEMQJJMEKFW-CSKARUKUSA-N. The full InChI is InChI=1S/C22H23NO8/c1-6-29-22(27)20-19(12(2)24)13(3)30-21(20)23-18(26)10-8-15-7-9-16(31-14(4)25)17(11-15)28-5/h7-11H,6H2,1-5H3,(H,23,26)/b10-8+.
What are the key properties of ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylfuran-3-carboxylate is sourced from PubChem (CID 108763594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).