(4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate

C20H14N2O4 — CID 59920539

IUPAC(4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate
SMILES[C-]#[N+]c1ccc(OC(=O)c2ccc(C=C(C#N)C(=O)OCC)cc2)cc1
InChIInChI=1S/C20H14N2O4/c1-3-25-19(23)16(13-21)12-14-4-6-15(7-5-14)20(24)26-18-10-8-17(22-2)9-11-18/h4-12H,3H2,1H3
InChIKeyYLWPQNCEWPEOBM-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.93
Rot. Bonds5

About (4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate

(4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate (PubChem CID 59920539) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is (4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate.

Molecular Properties

Compound Name(4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate
PubChem CID59920539
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name(4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate
SMILES[C-]#[N+]c1ccc(OC(=O)c2ccc(C=C(C#N)C(=O)OCC)cc2)cc1
InChIInChI=1S/C20H14N2O4/c1-3-25-19(23)16(13-21)12-14-4-6-15(7-5-14)20(24)26-18-10-8-17(22-2)9-11-18/h4-12H,3H2,1H3
InChIKeyYLWPQNCEWPEOBM-UHFFFAOYSA-N
XLogP3.93
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502
potassium [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl]-trifluoroboranuide
CID 135072604
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354

Frequently Asked Questions

What is the IUPAC name of (4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate?
The IUPAC name of (4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate (CID 59920539) is (4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate.
What is the SMILES notation for (4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate?
The canonical SMILES for (4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate is [C-]#[N+]c1ccc(OC(=O)c2ccc(C=C(C#N)C(=O)OCC)cc2)cc1.
What is the InChIKey of (4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate?
The InChIKey is YLWPQNCEWPEOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4/c1-3-25-19(23)16(13-21)12-14-4-6-15(7-5-14)20(24)26-18-10-8-17(22-2)9-11-18/h4-12H,3H2,1H3.
What are the key properties of (4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate?
(4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate has a molecular weight of 346.34 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanophenyl) 4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)benzoate is sourced from PubChem (CID 59920539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).