ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate

C21H23NO4 — CID 34481370

IUPACethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CCc2cccc(OC)c2)cc1
InChIInChI=1S/C21H23NO4/c1-3-26-21(24)14-10-16-7-11-18(12-8-16)22-20(23)13-9-17-5-4-6-19(15-17)25-2/h4-8,10-12,14-15H,3,9,13H2,1-2H3,(H,22,23)/b14-10+
InChIKeyCOCKWIBZLKZTHO-GXDHUFHOSA-N
MW353.42 g/mol
LogP3.84
Rot. Bonds8

About ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate (PubChem CID 34481370) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate
PubChem CID34481370
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nameethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CCc2cccc(OC)c2)cc1
InChIInChI=1S/C21H23NO4/c1-3-26-21(24)14-10-16-7-11-18(12-8-16)22-20(23)13-9-17-5-4-6-19(15-17)25-2/h4-8,10-12,14-15H,3,9,13H2,1-2H3,(H,22,23)/b14-10+
InChIKeyCOCKWIBZLKZTHO-GXDHUFHOSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]prop-2-enoate
CID 24530008
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-3-phenylpropanamide
CID 17233523
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449
N-(3,5-dimethoxyphenyl)-3-(3-methylphenyl)propanamide
CID 51276940
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
3-(3-methoxyphenyl)-N-(6-methyl-3-pyridinyl)propanamide
CID 112532458
ethyl N-[3-(3-methoxyphenyl)propanoylamino]carbamate
CID 31100769
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552651
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17233696
ethyl (E)-3-[4-[(2-phenoxyacetyl)carbamothioylamino]phenyl]prop-2-enoate
CID 59787042
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509097

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate (CID 34481370) is ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CCc2cccc(OC)c2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate?
The InChIKey is COCKWIBZLKZTHO-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-26-21(24)14-10-16-7-11-18(12-8-16)22-20(23)13-9-17-5-4-6-19(15-17)25-2/h4-8,10-12,14-15H,3,9,13H2,1-2H3,(H,22,23)/b14-10+.
What are the key properties of ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate has a molecular weight of 353.42 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 34481370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).