[4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate

C23H22O3 — CID 89256327

IUPAC[4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate
SMILESCc1cc(C(C)c2ccc(OC(=O)c3ccccc3)c(C)c2)ccc1O
InChIInChI=1S/C23H22O3/c1-15-13-19(9-11-21(15)24)17(3)20-10-12-22(16(2)14-20)26-23(25)18-7-5-4-6-8-18/h4-14,17,24H,1-3H3
InChIKeyPHLVAXOZKGCVKY-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.38
Rot. Bonds4

About [4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate

[4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate (PubChem CID 89256327) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is [4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate.

Molecular Properties

Compound Name[4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate
PubChem CID89256327
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name[4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate
SMILESCc1cc(C(C)c2ccc(OC(=O)c3ccccc3)c(C)c2)ccc1O
InChIInChI=1S/C23H22O3/c1-15-13-19(9-11-21(15)24)17(3)20-10-12-22(16(2)14-20)26-23(25)18-7-5-4-6-8-18/h4-14,17,24H,1-3H3
InChIKeyPHLVAXOZKGCVKY-UHFFFAOYSA-N
XLogP5.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 22898061
(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989
(5-benzoyloxy-4-ethyl-2-methylphenyl) benzoate
CID 58788729
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate
CID 89190505
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate
CID 139319727
(5-amino-2-hydroxyphenyl) benzoate
CID 12648522
[4-[4-[4-(4-hydroxy-3-methylphenyl)-2-methylphenoxy]carbonyloxy-3-methylphenyl]-2-methylphenyl] phenyl carbonate
CID 146436476
(4-chloro-2-methylphenyl) 4-phenylbenzoate
CID 4850627
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate
CID 129120832
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
2,2-bis(4-hydroxy-3-methylphenyl)acetic acid
CID 19899945
(2-benzoyloxy-3-ethyl-5-propan-2-ylphenyl) benzoate
CID 67424979

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate?
The IUPAC name of [4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate (CID 89256327) is [4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate.
What is the SMILES notation for [4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate?
The canonical SMILES for [4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate is Cc1cc(C(C)c2ccc(OC(=O)c3ccccc3)c(C)c2)ccc1O.
What is the InChIKey of [4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate?
The InChIKey is PHLVAXOZKGCVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c1-15-13-19(9-11-21(15)24)17(3)20-10-12-22(16(2)14-20)26-23(25)18-7-5-4-6-8-18/h4-14,17,24H,1-3H3.
What are the key properties of [4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate?
[4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate has a molecular weight of 346.43 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate is sourced from PubChem (CID 89256327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).