5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid

C25H26O3 — CID 139751325

IUPAC5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
SMILESCCc1ccc(C(c2ccc(CC)cc2)c2cc(C)c(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C25H26O3/c1-4-17-6-10-19(11-7-17)23(20-12-8-18(5-2)9-13-20)21-14-16(3)24(26)22(15-21)25(27)28/h6-15,23,26H,4-5H2,1-3H3,(H,27,28)
InChIKeyBXWRHZCYRBZDBQ-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.70
Rot. Bonds6

About 5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid

5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid (PubChem CID 139751325) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is 5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
PubChem CID139751325
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
SMILESCCc1ccc(C(c2ccc(CC)cc2)c2cc(C)c(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C25H26O3/c1-4-17-6-10-19(11-7-17)23(20-12-8-18(5-2)9-13-20)21-14-16(3)24(26)22(15-21)25(27)28/h6-15,23,26H,4-5H2,1-3H3,(H,27,28)
InChIKeyBXWRHZCYRBZDBQ-UHFFFAOYSA-N
XLogP5.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CID 70531085
5-[3-carboxy-1-(3-carboxy-4-hydroxy-5-methylphenyl)propyl]-2-hydroxy-3-methylbenzoic acid
CID 23386775
4-[[4-[bis(4-carboxy-3,5-dimethylphenyl)methyl]phenyl]-(4-carboxy-3,5-dimethylphenyl)methyl]-2,6-dimethylbenzoic acid
CID 139962404
3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid
CID 139751253
4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;nitromethane
CID 139145272
4-[[4-[bis(4-hydroxy-3-methyl-5-phenylphenyl)methyl]phenyl]-(4-hydroxy-3-methyl-5-phenylphenyl)methyl]-2-methyl-6-phenylphenol
CID 139962444
5-[3-carboxy-1-[3-(hydroperoxymethyl)-4-hydroxy-5-methylphenyl]propyl]-2-hydroxy-3-methylbenzoic acid
CID 22945038
4-[bis(4-hydroxy-3-methylphenyl)methyl]-2,6-dimethylphenol
CID 118667410
2-[(4-ethylphenyl)-hydroxymethyl]-3,6-dimethylbenzoic acid
CID 103430651
4-[[4-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]-(4-hydroxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenol;2,6-dimethyl-4-[3,3,5-tris(4-hydroxy-3,5-dimethylphenyl)pentyl]phenol
CID 54154078
4-[(2,4-dihydroxy-3-methylphenyl)-(4-ethylphenyl)methyl]-2-methylbenzene-1,3-diol
CID 147502266
4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-(3,5-diethyl-4-hydroxyphenyl)methyl]-2,6-diethylphenol
CID 118593439

Frequently Asked Questions

What is the IUPAC name of 5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid (CID 139751325) is 5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid is CCc1ccc(C(c2ccc(CC)cc2)c2cc(C)c(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
The InChIKey is BXWRHZCYRBZDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3/c1-4-17-6-10-19(11-7-17)23(20-12-8-18(5-2)9-13-20)21-14-16(3)24(26)22(15-21)25(27)28/h6-15,23,26H,4-5H2,1-3H3,(H,27,28).
What are the key properties of 5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid?
5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 374.48 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 139751325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).