ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate

C19H19NO4 — CID 890216

IUPACethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C=Cc2ccc(OC)cc2)c1
InChIInChI=1S/C19H19NO4/c1-3-24-19(22)15-5-4-6-16(13-15)20-18(21)12-9-14-7-10-17(23-2)11-8-14/h4-13H,3H2,1-2H3,(H,20,21)
InChIKeyCOFQNVKNFAOPPV-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.52
Rot. Bonds6

About ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate

ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 890216) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID890216
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C=Cc2ccc(OC)cc2)c1
InChIInChI=1S/C19H19NO4/c1-3-24-19(22)15-5-4-6-16(13-15)20-18(21)12-9-14-7-10-17(23-2)11-8-14/h4-13H,3H2,1-2H3,(H,20,21)
InChIKeyCOFQNVKNFAOPPV-UHFFFAOYSA-N
XLogP3.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.52
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 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 890217
ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4138200
ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 9228215
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4181122
ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 39471203
(E)-N-(3-acetylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 797467
(E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid
CID 71717789
ethyl 2-[3-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenoxy]pyridine-3-carboxylate
CID 44764877
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
propyl 3-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 3431507
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate (CID 890216) is ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)C=Cc2ccc(OC)cc2)c1.
What is the InChIKey of ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is COFQNVKNFAOPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-24-19(22)15-5-4-6-16(13-15)20-18(21)12-9-14-7-10-17(23-2)11-8-14/h4-13H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate?
ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 325.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 890216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).