methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate

C19H19NO3 — CID 98670386

IUPACmethyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCc1ccc(C(=O)/C=C\Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H19NO3/c1-3-14-4-6-15(7-5-14)18(21)12-13-20-17-10-8-16(9-11-17)19(22)23-2/h4-13,20H,3H2,1-2H3/b13-12-
InChIKeyNBRJKQFHYCQMNT-SEYXRHQNSA-N
MW309.37 g/mol
LogP3.84
Rot. Bonds6

About methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate

methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 98670386) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID98670386
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCc1ccc(C(=O)/C=C\Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H19NO3/c1-3-14-4-6-15(7-5-14)18(21)12-13-20-17-10-8-16(9-11-17)19(22)23-2/h4-13,20H,3H2,1-2H3/b13-12-
InChIKeyNBRJKQFHYCQMNT-SEYXRHQNSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate with MolForge

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Related Compounds

4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 3713067
1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 630587
1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 3564341
1-(4-ethylphenyl)-3-(4-morpholin-4-ylanilino)prop-2-en-1-one
CID 4006054
methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 2247349
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
(E)-3-(4-ethylanilino)prop-2-enoic acid
CID 103235814
ethyl 4-[[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]amino]benzoate
CID 39388469
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate (CID 98670386) is methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate is CCc1ccc(C(=O)/C=C\Nc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is NBRJKQFHYCQMNT-SEYXRHQNSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-14-4-6-15(7-5-14)18(21)12-13-20-17-10-8-16(9-11-17)19(22)23-2/h4-13,20H,3H2,1-2H3/b13-12-.
What are the key properties of methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate?
methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 309.37 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 98670386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).