(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate

C19H16N2O4 — CID 7247535

IUPAC(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C19H16N2O4/c1-13(21)16(11-20)17(22)12-24-19(23)15-9-5-6-10-18(15)25-14-7-3-2-4-8-14/h2-10,16,21H,12H2,1H3/b21-13+
InChIKeyGBYLNMFFKWYTMX-FYJGNVAPSA-N
MW336.35 g/mol
LogP3.38
Rot. Bonds7

About (3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate

(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate (PubChem CID 7247535) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
PubChem CID7247535
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C19H16N2O4/c1-13(21)16(11-20)17(22)12-24-19(23)15-9-5-6-10-18(15)25-14-7-3-2-4-8-14/h2-10,16,21H,12H2,1H3/b21-13+
InChIKeyGBYLNMFFKWYTMX-FYJGNVAPSA-N
XLogP3.38
TPSA100.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
(3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate
CID 7247404
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052
(3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate
CID 7132345
(3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate
CID 7149862
(3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate
CID 7927625
(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate
CID 8000893
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2435467
(3-cyano-4-imino-2-oxopentyl) 2-thiophen-2-ylquinoline-4-carboxylate
CID 7649696

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate (CID 7247535) is (3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccccc1Oc1ccccc1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate?
The InChIKey is GBYLNMFFKWYTMX-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-13(21)16(11-20)17(22)12-24-19(23)15-9-5-6-10-18(15)25-14-7-3-2-4-8-14/h2-10,16,21H,12H2,1H3/b21-13+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate?
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate has a molecular weight of 336.35 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate is sourced from PubChem (CID 7247535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).