ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate

C23H16N2O3 — CID 100964726

IUPACethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
SMILESCCOC(=O)c1c(O)c(C#N)c(-c2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C23H16N2O3/c1-2-28-23(27)21-20(16-11-7-4-8-12-16)17(13-24)19(18(14-25)22(21)26)15-9-5-3-6-10-15/h3-12,26H,2H2,1H3
InChIKeyITAWLDQHCBLSDS-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.65
Rot. Bonds4

About ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate

ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate (PubChem CID 100964726) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate.

Molecular Properties

Compound Nameethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
PubChem CID100964726
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Nameethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
SMILESCCOC(=O)c1c(O)c(C#N)c(-c2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C23H16N2O3/c1-2-28-23(27)21-20(16-11-7-4-8-12-16)17(13-24)19(18(14-25)22(21)26)15-9-5-3-6-10-15/h3-12,26H,2H2,1H3
InChIKeyITAWLDQHCBLSDS-UHFFFAOYSA-N
XLogP4.65
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
CID 139180404
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate
CID 174979223
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
CID 101384022
ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723
ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
CID 69445356
ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate
CID 122377320
ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate
CID 134641603
CID 164601235
CID 164601235
ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
CID 70334732
ethyl 5-cyano-4-(4-hydroxyphenyl)-6-methoxy-2-methylpyridine-3-carboxylate
CID 139227066

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate?
The IUPAC name of ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate (CID 100964726) is ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate.
What is the SMILES notation for ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate?
The canonical SMILES for ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate is CCOC(=O)c1c(O)c(C#N)c(-c2ccccc2)c(C#N)c1-c1ccccc1.
What is the InChIKey of ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate?
The InChIKey is ITAWLDQHCBLSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3/c1-2-28-23(27)21-20(16-11-7-4-8-12-16)17(13-24)19(18(14-25)22(21)26)15-9-5-3-6-10-15/h3-12,26H,2H2,1H3.
What are the key properties of ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate?
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate has a molecular weight of 368.39 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate is sourced from PubChem (CID 100964726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).