propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate

C19H17NO5 — CID 58345521

IUPACpropan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C)c(C(=O)c2ccc(C#N)cc2)cc1O
InChIInChI=1S/C19H17NO5/c1-11(2)25-19(23)15-9-17(24-3)16(21)8-14(15)18(22)13-6-4-12(10-20)5-7-13/h4-9,11,21H,1-3H3
InChIKeyGLQWXPACYWYQKK-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.07
Rot. Bonds5

About propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate

propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate (PubChem CID 58345521) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate
PubChem CID58345521
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Namepropan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C)c(C(=O)c2ccc(C#N)cc2)cc1O
InChIInChI=1S/C19H17NO5/c1-11(2)25-19(23)15-9-17(24-3)16(21)8-14(15)18(22)13-6-4-12(10-20)5-7-13/h4-9,11,21H,1-3H3
InChIKeyGLQWXPACYWYQKK-UHFFFAOYSA-N
XLogP3.07
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-hydroxy-5-methoxy-2-(4-prop-1-en-2-ylbenzoyl)benzoate
CID 89441760
[5-hydroxy-4-methoxy-2-(1-propan-2-yloxybut-1-enyl)phenyl]-phenylmethanone
CID 143920950
N-(4-cyanophenyl)-3-hydroxy-4-methoxybenzamide
CID 79726945
propan-2-yl 2-(4-aminobenzoyl)-5-methoxy-4-phenylmethoxybenzoate
CID 89441745
4-[2-methoxy-5-(trifluoromethyl)benzoyl]benzonitrile
CID 15718536
[(1S)-1-cyanoethyl] 4-cyanobenzoate
CID 2592494
4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 60593948
propan-2-yl 2-hydroxy-5-(2-hydroxybenzoyl)benzoate
CID 12008335
methyl 2-acetyl-4-hydroxy-5-methoxybenzoate
CID 58345568
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile
CID 11022571
4-acetyl-3-methoxybenzonitrile
CID 70047109

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate?
The IUPAC name of propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate (CID 58345521) is propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate.
What is the SMILES notation for propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate?
The canonical SMILES for propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate is COc1cc(C(=O)OC(C)C)c(C(=O)c2ccc(C#N)cc2)cc1O.
What is the InChIKey of propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate?
The InChIKey is GLQWXPACYWYQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-11(2)25-19(23)15-9-17(24-3)16(21)8-14(15)18(22)13-6-4-12(10-20)5-7-13/h4-9,11,21H,1-3H3.
What are the key properties of propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate?
propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate has a molecular weight of 339.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 58345521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).