ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate

C21H23NO5 — CID 9228215

IUPACethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(OC)c(OCC)c2)c1
InChIInChI=1S/C21H23NO5/c1-4-26-19-13-15(9-11-18(19)25-3)10-12-20(23)22-17-8-6-7-16(14-17)21(24)27-5-2/h6-14H,4-5H2,1-3H3,(H,22,23)/b12-10+
InChIKeyIJSSCTUBHCKYGQ-ZRDIBKRKSA-N
MW369.42 g/mol
LogP3.92
Rot. Bonds8

About ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate

ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 9228215) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID9228215
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Nameethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(OC)c(OCC)c2)c1
InChIInChI=1S/C21H23NO5/c1-4-26-19-13-15(9-11-18(19)25-3)10-12-20(23)22-17-8-6-7-16(14-17)21(24)27-5-2/h6-14H,4-5H2,1-3H3,(H,22,23)/b12-10+
InChIKeyIJSSCTUBHCKYGQ-ZRDIBKRKSA-N
XLogP3.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51152920
propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 3431507
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 26736528
ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate
CID 890216
ethyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 890217
3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 32849699
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9071708
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4181122
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
(E)-N-(3-acetylphenyl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enamide
CID 2071597
ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4138200
butyl 3-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]benzoate
CID 4163806

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 9228215) is ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(OC)c(OCC)c2)c1.
What is the InChIKey of ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is IJSSCTUBHCKYGQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-26-19-13-15(9-11-18(19)25-3)10-12-20(23)22-17-8-6-7-16(14-17)21(24)27-5-2/h6-14H,4-5H2,1-3H3,(H,22,23)/b12-10+.
What are the key properties of ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 369.42 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 9228215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).