2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate

C34H36O6 — CID 158933022

IUPAC2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate
SMILESCC(C)c1ccc(COC(=O)c2ccccc2O)cc1.CC(C)c1ccc(COc2ccccc2C(=O)O)cc1
InChIInChI=1S/2C17H18O3/c1-12(2)14-9-7-13(8-10-14)11-20-16-6-4-3-5-15(16)17(18)19;1-12(2)14-9-7-13(8-10-14)11-20-17(19)15-5-3-4-6-16(15)18/h3-10,12H,11H2,1-2H3,(H,18,19);3-10,12,18H,11H2,1-2H3
InChIKeyJJHOOAUBGFCTMB-UHFFFAOYSA-N
MW540.66 g/mol
LogP7.96
Rot. Bonds9

About 2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate

2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate (PubChem CID 158933022) has the molecular formula C34H36O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate.

Molecular Properties

Compound Name2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate
PubChem CID158933022
Molecular FormulaC34H36O6
Molecular Weight540.66 g/mol
Exact Mass540.25
IUPAC Name2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate
SMILESCC(C)c1ccc(COC(=O)c2ccccc2O)cc1.CC(C)c1ccc(COc2ccccc2C(=O)O)cc1
InChIInChI=1S/2C17H18O3/c1-12(2)14-9-7-13(8-10-14)11-20-16-6-4-3-5-15(16)17(18)19;1-12(2)14-9-7-13(8-10-14)11-20-17(19)15-5-3-4-6-16(15)18/h3-10,12H,11H2,1-2H3,(H,18,19);3-10,12,18H,11H2,1-2H3
InChIKeyJJHOOAUBGFCTMB-UHFFFAOYSA-N
XLogP7.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzoic acid
CID 107014367
2-[(4-chlorophenyl)methoxy]benzoic acid
CID 2360737
[2-[(4-propan-2-ylphenyl)methoxy]phenyl]boronic acid
CID 43327841
2-methylpropyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186357
(2-phenylmethoxyphenyl)-[3-(4-propan-2-ylphenyl)oxiran-2-yl]methanone
CID 2780997
methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
(1R)-1-[2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 28973755
2-[(4-phenylphenyl)methoxy]benzamide
CID 8011325

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate?
The IUPAC name of 2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate (CID 158933022) is 2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate.
What is the SMILES notation for 2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate?
The canonical SMILES for 2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate is CC(C)c1ccc(COC(=O)c2ccccc2O)cc1.CC(C)c1ccc(COc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate?
The InChIKey is JJHOOAUBGFCTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18O3/c1-12(2)14-9-7-13(8-10-14)11-20-16-6-4-3-5-15(16)17(18)19;1-12(2)14-9-7-13(8-10-14)11-20-17(19)15-5-3-4-6-16(15)18/h3-10,12H,11H2,1-2H3,(H,18,19);3-10,12,18H,11H2,1-2H3.
What are the key properties of 2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate?
2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate has a molecular weight of 540.66 g/mol, XLogP of 7.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylphenyl)methoxy]benzoic acid;(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate is sourced from PubChem (CID 158933022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).