methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate

C19H19NO3 — CID 26736487

IUPACmethyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
SMILESCCc1cccc(NC(=O)/C=C/c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H19NO3/c1-3-14-5-4-6-17(13-14)20-18(21)12-9-15-7-10-16(11-8-15)19(22)23-2/h4-13H,3H2,1-2H3,(H,20,21)/b12-9+
InChIKeyLRVKKYHNWLAKGD-FMIVXFBMSA-N
MW309.37 g/mol
LogP3.69
Rot. Bonds5

About methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate (PubChem CID 26736487) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
PubChem CID26736487
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate
SMILESCCc1cccc(NC(=O)/C=C/c2ccc(C(=O)OC)cc2)c1
InChIInChI=1S/C19H19NO3/c1-3-14-5-4-6-17(13-14)20-18(21)12-9-15-7-10-16(11-8-15)19(22)23-2/h4-13H,3H2,1-2H3,(H,20,21)/b12-9+
InChIKeyLRVKKYHNWLAKGD-FMIVXFBMSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
(E)-N-(3-ethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6161453
methyl 4-[(E)-3-[3-(methylcarbamoyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 31524849
methyl 4-[(3-ethylphenyl)carbamoyl]benzoate
CID 7935129
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 26736528
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
(E)-3-(3-chlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 2591543
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
methyl 4-[(E)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 26592488
methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 26710628

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate (CID 26736487) is methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate is CCc1cccc(NC(=O)/C=C/c2ccc(C(=O)OC)cc2)c1.
What is the InChIKey of methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is LRVKKYHNWLAKGD-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-14-5-4-6-17(13-14)20-18(21)12-9-15-7-10-16(11-8-15)19(22)23-2/h4-13H,3H2,1-2H3,(H,20,21)/b12-9+.
What are the key properties of methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 309.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(3-ethylanilino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 26736487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).