ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate

C23H24N2O7 — CID 2272772

IUPACethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(=C/c2ccc(OC(C)=O)c(OC)c2)NC(C)=O)cc1
InChIInChI=1S/C23H24N2O7/c1-5-31-23(29)17-7-9-18(10-8-17)25-22(28)19(24-14(2)26)12-16-6-11-20(32-15(3)27)21(13-16)30-4/h6-13H,5H2,1-4H3,(H,24,26)(H,25,28)/b19-12-
InChIKeyITIGYBGSQGDGJU-UNOMPAQXSA-N
MW440.45 g/mol
LogP2.91
Rot. Bonds8

About ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate

ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 2272772) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID2272772
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Nameethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(=C/c2ccc(OC(C)=O)c(OC)c2)NC(C)=O)cc1
InChIInChI=1S/C23H24N2O7/c1-5-31-23(29)17-7-9-18(10-8-17)25-22(28)19(24-14(2)26)12-16-6-11-20(32-15(3)27)21(13-16)30-4/h6-13H,5H2,1-4H3,(H,24,26)(H,25,28)/b19-12-
InChIKeyITIGYBGSQGDGJU-UNOMPAQXSA-N
XLogP2.91
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[(E)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoate
CID 13205833
[4-[2-acetamido-3-(3-acetylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 1380442
[4-[(Z)-2-acetamido-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 2272784
(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 23013597
[4-[2-acetamido-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 1380445
ethyl 4-[[2-acetamido-3-(2-methylphenyl)prop-2-enoyl]amino]benzoate
CID 4929280
ethyl 4-[[3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 1352143
[4-[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 2272792
(E)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 6232272
2-acetamido-N-(3,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4925504
[4-[2-benzamido-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 1380454
ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
CID 2130588

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 2272772) is ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(=C/c2ccc(OC(C)=O)c(OC)c2)NC(C)=O)cc1.
What is the InChIKey of ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is ITIGYBGSQGDGJU-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-5-31-23(29)17-7-9-18(10-8-17)25-22(28)19(24-14(2)26)12-16-6-11-20(32-15(3)27)21(13-16)30-4/h6-13H,5H2,1-4H3,(H,24,26)(H,25,28)/b19-12-.
What are the key properties of ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate?
ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 440.45 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-acetamido-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2272772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).