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

C19H16N2O4 — CID 30873433

IUPACmethyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C19H16N2O4/c1-24-19(23)15-5-2-14(3-6-15)4-11-18(22)21-16-7-9-17(10-8-16)25-13-12-20/h2-11H,13H2,1H3,(H,21,22)/b11-4+
InChIKeyRRXJSMHRTUWMFF-NYYWCZLTSA-N
MW336.35 g/mol
LogP3.03
Rot. Bonds6

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

methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate (PubChem CID 30873433) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate
PubChem CID30873433
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namemethyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccc(OCC#N)cc2)cc1
InChIInChI=1S/C19H16N2O4/c1-24-19(23)15-5-2-14(3-6-15)4-11-18(22)21-16-7-9-17(10-8-16)25-13-12-20/h2-11H,13H2,1H3,(H,21,22)/b11-4+
InChIKeyRRXJSMHRTUWMFF-NYYWCZLTSA-N
XLogP3.03
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

(E)-N-(4-chlorophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26581088
(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26537076
methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3535563
(E)-3-[4-(cyanomethoxy)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 26593794
3-[4-(cyanomethoxy)phenyl]-N-[4-(2-hydroxyethyl)phenyl]prop-2-enamide
CID 110922915
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
(4-acetamidophenyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 78779187
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26909206
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 26734981
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
(E)-3-[4-(cyanomethoxy)phenyl]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 27838110

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate (CID 30873433) is methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2ccc(OCC#N)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is RRXJSMHRTUWMFF-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-24-19(23)15-5-2-14(3-6-15)4-11-18(22)21-16-7-9-17(10-8-16)25-13-12-20/h2-11H,13H2,1H3,(H,21,22)/b11-4+.
What are the key properties of methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 336.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 30873433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).