(4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate

C17H15NO5 — CID 59518550

IUPAC(4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C#N)cc2)c(OC)cc1CO
InChIInChI=1S/C17H15NO5/c1-21-15-8-14(16(22-2)7-12(15)10-19)17(20)23-13-5-3-11(9-18)4-6-13/h3-8,19H,10H2,1-2H3
InChIKeyNTSGTYOTRPOTPU-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.29
Rot. Bonds5

About (4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate

(4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate (PubChem CID 59518550) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate
PubChem CID59518550
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C#N)cc2)c(OC)cc1CO
InChIInChI=1S/C17H15NO5/c1-21-15-8-14(16(22-2)7-12(15)10-19)17(20)23-13-5-3-11(9-18)4-6-13/h3-8,19H,10H2,1-2H3
InChIKeyNTSGTYOTRPOTPU-UHFFFAOYSA-N
XLogP2.29
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-(hydroxymethyl)-2-methoxybenzoate
CID 58282505
(4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate
CID 158784838
(4-cyanophenyl) 3,4-bis(hydroxymethyl)benzoate
CID 58282512
(4-cyanophenyl) 2-bromo-5-methoxybenzoate
CID 2640957
methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
CID 134647481
bis[4-(oxiran-2-ylmethoxy)phenyl] 2,5-dimethoxybenzene-1,4-dicarboxylate
CID 101169142
[4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 18224920
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate
CID 163395746
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
CID 59769025
[2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate
CID 58282530

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate?
The IUPAC name of (4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate (CID 59518550) is (4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate?
The canonical SMILES for (4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate is COc1cc(C(=O)Oc2ccc(C#N)cc2)c(OC)cc1CO.
What is the InChIKey of (4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate?
The InChIKey is NTSGTYOTRPOTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-21-15-8-14(16(22-2)7-12(15)10-19)17(20)23-13-5-3-11(9-18)4-6-13/h3-8,19H,10H2,1-2H3.
What are the key properties of (4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate?
(4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate has a molecular weight of 313.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate is sourced from PubChem (CID 59518550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).