methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate

C23H22O3 — CID 102283436

IUPACmethyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate
SMILESCOC(=O)c1c(O)cc(C)c(C(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C23H22O3/c1-15-14-19(24)21(23(25)26-3)16(2)20(15)22(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,22,24H,1-3H3
InChIKeyHUDFWXPIBRGOGC-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.98
Rot. Bonds4

About methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate

methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate (PubChem CID 102283436) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate
PubChem CID102283436
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Namemethyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate
SMILESCOC(=O)c1c(O)cc(C)c(C(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C23H22O3/c1-15-14-19(24)21(23(25)26-3)16(2)20(15)22(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,22,24H,1-3H3
InChIKeyHUDFWXPIBRGOGC-UHFFFAOYSA-N
XLogP4.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[bis(4-chlorophenyl)methyl]-6-hydroxy-2,4-dimethylbenzoate
CID 25256946
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
methyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate
CID 102436913
methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate
CID 70426890
tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
dimethyl 3-hydroxy-6-(2-hydroxy-2-phenylethyl)benzene-1,2-dicarboxylate
CID 13466308
methyl 5-acetyl-4-hydroxy-2-methylbenzoate
CID 13227613
methyl 2,6-dimethyl-3-phenylbenzoate
CID 13216678
butyl(oxo)phosphanium;3-[(2,6-dimethoxyphenyl)-phenylmethyl]-2,4,6-trimethylbenzohydrazide
CID 160620295
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate?
The IUPAC name of methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate (CID 102283436) is methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate.
What is the SMILES notation for methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate?
The canonical SMILES for methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate is COC(=O)c1c(O)cc(C)c(C(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate?
The InChIKey is HUDFWXPIBRGOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c1-15-14-19(24)21(23(25)26-3)16(2)20(15)22(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,22,24H,1-3H3.
What are the key properties of methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate?
methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate has a molecular weight of 346.43 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzhydryl-6-hydroxy-2,4-dimethylbenzoate is sourced from PubChem (CID 102283436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).