ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate

C20H19NO4 — CID 56647864

IUPACethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate
SMILESCCCc1c(C#N)cc(C(=O)c2ccccc2O)cc1C(=O)OCC
InChIInChI=1S/C20H19NO4/c1-3-7-15-14(12-21)10-13(11-17(15)20(24)25-4-2)19(23)16-8-5-6-9-18(16)22/h5-6,8-11,22H,3-4,7H2,1-2H3
InChIKeyIKLRJSBQXGQAFD-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.62
Rot. Bonds6

About ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate

ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate (PubChem CID 56647864) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate
PubChem CID56647864
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Nameethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate
SMILESCCCc1c(C#N)cc(C(=O)c2ccccc2O)cc1C(=O)OCC
InChIInChI=1S/C20H19NO4/c1-3-7-15-14(12-21)10-13(11-17(15)20(24)25-4-2)19(23)16-8-5-6-9-18(16)22/h5-6,8-11,22H,3-4,7H2,1-2H3
InChIKeyIKLRJSBQXGQAFD-UHFFFAOYSA-N
XLogP3.62
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-phenylbenzoate
CID 56647866
2-amino-5-(2-hydroxybenzoyl)benzene-1,3-dicarbonitrile
CID 56647959
ethyl 5-(2-hydroxybenzoyl)-3-(4-methoxyphenyl)-2-methylbenzoate
CID 56648068
ethyl 3-cyano-2-(3-cyanopropyl)benzoate
CID 102168592
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-(chloromethyl)-3-cyano-5-methylbenzoate
CID 131611900
ethyl 2-(chloromethyl)-3-cyano-5-ethylbenzoate
CID 134651201
ethyl 5-cyano-4-formyl-2-hydroxybenzoate
CID 134644614
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246
ethyl 5-(2-hydroxybenzoyl)-2-(2-phenylethylamino)pyridine-3-carboxylate
CID 142747696
ethyl 5-amino-4-cyano-3-[(2-hydroxybenzoyl)oxymethyl]thiophene-2-carboxylate
CID 7797984

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate?
The IUPAC name of ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate (CID 56647864) is ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate.
What is the SMILES notation for ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate?
The canonical SMILES for ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate is CCCc1c(C#N)cc(C(=O)c2ccccc2O)cc1C(=O)OCC.
What is the InChIKey of ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate?
The InChIKey is IKLRJSBQXGQAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-3-7-15-14(12-21)10-13(11-17(15)20(24)25-4-2)19(23)16-8-5-6-9-18(16)22/h5-6,8-11,22H,3-4,7H2,1-2H3.
What are the key properties of ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate?
ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate has a molecular weight of 337.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-5-(2-hydroxybenzoyl)-2-propylbenzoate is sourced from PubChem (CID 56647864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).