[2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate

C23H25NO5 — CID 58348856

IUPAC[2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CCNC(=O)/C=C/c2ccc(C)c(C)c2)cc1OC(C)=O
InChIInChI=1S/C23H25NO5/c1-15-5-6-19(13-16(15)2)8-10-23(27)24-12-11-20-7-9-21(28-17(3)25)22(14-20)29-18(4)26/h5-10,13-14H,11-12H2,1-4H3,(H,24,27)/b10-8+
InChIKeyVMXFXEWREVSMCL-CSKARUKUSA-N
MW395.46 g/mol
LogP3.53
Rot. Bonds7

About [2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate

[2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate (PubChem CID 58348856) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate
PubChem CID58348856
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CCNC(=O)/C=C/c2ccc(C)c(C)c2)cc1OC(C)=O
InChIInChI=1S/C23H25NO5/c1-15-5-6-19(13-16(15)2)8-10-23(27)24-12-11-20-7-9-21(28-17(3)25)22(14-20)29-18(4)26/h5-10,13-14H,11-12H2,1-4H3,(H,24,27)/b10-8+
InChIKeyVMXFXEWREVSMCL-CSKARUKUSA-N
XLogP3.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 123868458
[4-[(E)-3-[2-(3,4-diphosphonooxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2-methylphenyl] dihydrogen phosphate
CID 58446603
(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 23276568
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805220
(E)-3-(4-acetamidophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 31254061
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 141361443
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6282757
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5141905
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-ylprop-2-enamide
CID 34908473
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 158723179
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate (CID 58348856) is [2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate is CC(=O)Oc1ccc(CCNC(=O)/C=C/c2ccc(C)c(C)c2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate?
The InChIKey is VMXFXEWREVSMCL-CSKARUKUSA-N. The full InChI is InChI=1S/C23H25NO5/c1-15-5-6-19(13-16(15)2)8-10-23(27)24-12-11-20-7-9-21(28-17(3)25)22(14-20)29-18(4)26/h5-10,13-14H,11-12H2,1-4H3,(H,24,27)/b10-8+.
What are the key properties of [2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate?
[2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate has a molecular weight of 395.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[2-[[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]phenyl] acetate is sourced from PubChem (CID 58348856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).