ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate

C18H17NO3 — CID 11587428

IUPACethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate
SMILESCCOC(=O)c1ccc(O)c(Cc2ccc(C#N)cc2)c1C
InChIInChI=1S/C18H17NO3/c1-3-22-18(21)15-8-9-17(20)16(12(15)2)10-13-4-6-14(11-19)7-5-13/h4-9,20H,3,10H2,1-2H3
InChIKeyACWCZMMHDPSVHH-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.34
Rot. Bonds4

About ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate

ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate (PubChem CID 11587428) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate
PubChem CID11587428
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Nameethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate
SMILESCCOC(=O)c1ccc(O)c(Cc2ccc(C#N)cc2)c1C
InChIInChI=1S/C18H17NO3/c1-3-22-18(21)15-8-9-17(20)16(12(15)2)10-13-4-6-14(11-19)7-5-13/h4-9,20H,3,10H2,1-2H3
InChIKeyACWCZMMHDPSVHH-UHFFFAOYSA-N
XLogP3.34
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate
CID 131459558
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 3-amino-4-hydroxy-2-methylbenzoate
CID 131486340
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 23660222
ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate?
The IUPAC name of ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate (CID 11587428) is ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate?
The canonical SMILES for ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate is CCOC(=O)c1ccc(O)c(Cc2ccc(C#N)cc2)c1C.
What is the InChIKey of ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate?
The InChIKey is ACWCZMMHDPSVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-3-22-18(21)15-8-9-17(20)16(12(15)2)10-13-4-6-14(11-19)7-5-13/h4-9,20H,3,10H2,1-2H3.
What are the key properties of ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate?
ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate has a molecular weight of 295.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-cyanophenyl)methyl]-4-hydroxy-2-methylbenzoate is sourced from PubChem (CID 11587428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).