methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate

C19H19NO4 — CID 78687366

IUPACmethyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCCOc1ccccc1NC(=O)C=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H19NO4/c1-3-24-17-7-5-4-6-16(17)20-18(21)13-10-14-8-11-15(12-9-14)19(22)23-2/h4-13H,3H2,1-2H3,(H,20,21)
InChIKeyKXFWJFLLQBWAMC-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.52
Rot. Bonds6

About methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate

methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate (PubChem CID 78687366) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
PubChem CID78687366
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
SMILESCCOc1ccccc1NC(=O)C=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H19NO4/c1-3-24-17-7-5-4-6-16(17)20-18(21)13-10-14-8-11-15(12-9-14)19(22)23-2/h4-13H,3H2,1-2H3,(H,20,21)
InChIKeyKXFWJFLLQBWAMC-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'}

Analyze methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(2-ethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84552249
methyl 4-[(E)-3-[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]benzoate
CID 8637365
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
(E)-N-(2-butoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 166162419
methyl 3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 8920139
methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 29454929
3-(2-chlorophenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 692550
(E)-3-(2-chlorophenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 5339096
methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 35249748
3-(4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4047659
N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110
N-(2-ethoxyphenyl)-4-formylbenzamide
CID 134025431

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate (CID 78687366) is methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate is CCOc1ccccc1NC(=O)C=Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is KXFWJFLLQBWAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-24-17-7-5-4-6-16(17)20-18(21)13-10-14-8-11-15(12-9-14)19(22)23-2/h4-13H,3H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]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 methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 78687366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).