(2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate

C16H13NO4 — CID 2096243

IUPAC(2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCc2ccccc2C#N)c1O
InChIInChI=1S/C16H13NO4/c1-20-14-8-4-7-13(15(14)18)16(19)21-10-12-6-3-2-5-11(12)9-17/h2-8,18H,10H2,1H3
InChIKeyHAMMYERVLAOCML-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.63
Rot. Bonds4

About (2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate

(2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate (PubChem CID 2096243) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate
PubChem CID2096243
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCc2ccccc2C#N)c1O
InChIInChI=1S/C16H13NO4/c1-20-14-8-4-7-13(15(14)18)16(19)21-10-12-6-3-2-5-11(12)9-17/h2-8,18H,10H2,1H3
InChIKeyHAMMYERVLAOCML-UHFFFAOYSA-N
XLogP2.63
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate?
The IUPAC name of (2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate (CID 2096243) is (2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate?
The canonical SMILES for (2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate is COc1cccc(C(=O)OCc2ccccc2C#N)c1O.
What is the InChIKey of (2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate?
The InChIKey is HAMMYERVLAOCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-20-14-8-4-7-13(15(14)18)16(19)21-10-12-6-3-2-5-11(12)9-17/h2-8,18H,10H2,1H3.
What are the key properties of (2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate?
(2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate has a molecular weight of 283.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 2096243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).