3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid

C33H34O3 — CID 139751253

IUPAC3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid
SMILESCC(C)c1ccc(C(c2ccc(C(C)C)cc2)c2cc(Cc3ccccc3)c(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C33H34O3/c1-21(2)24-10-14-26(15-11-24)31(27-16-12-25(13-17-27)22(3)4)28-19-29(18-23-8-6-5-7-9-23)32(34)30(20-28)33(35)36/h5-17,19-22,31,34H,18H2,1-4H3,(H,35,36)
InChIKeyKSDOYKSUHHCRFP-UHFFFAOYSA-N
MW478.63 g/mol
LogP8.11
Rot. Bonds8

About 3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid

3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid (PubChem CID 139751253) has the molecular formula C33H34O3 and a molecular weight of 478.63 g/mol. Its IUPAC name is 3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid
PubChem CID139751253
Molecular FormulaC33H34O3
Molecular Weight478.63 g/mol
Exact Mass478.25
IUPAC Name3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid
SMILESCC(C)c1ccc(C(c2ccc(C(C)C)cc2)c2cc(Cc3ccccc3)c(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C33H34O3/c1-21(2)24-10-14-26(15-11-24)31(27-16-12-25(13-17-27)22(3)4)28-19-29(18-23-8-6-5-7-9-23)32(34)30(20-28)33(35)36/h5-17,19-22,31,34H,18H2,1-4H3,(H,35,36)
InChIKeyKSDOYKSUHHCRFP-UHFFFAOYSA-N
XLogP8.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 58.11
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-benzyl-2,3,4-trihydroxybenzoic acid
CID 175212254
3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 139751316
3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid
CID 19889320
5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid
CID 139749478
5-[bis(4-ethylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CID 139751325
3,5-bis[(2-chlorophenyl)methyl]-2-hydroxybenzoic acid
CID 139758970
4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol
CID 58626406
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
2,3-dihydroxy-5-propan-2-ylbenzoic acid
CID 59643026
1-(2-fluoro-5-propan-2-ylphenyl)-2-phenylethanone
CID 83988494
2-benzyl-4-fluorobenzoic acid
CID 68960960
methyl 3-benzyl-2-hydroxy-5-methylbenzoate
CID 11858624

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid (CID 139751253) is 3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid is CC(C)c1ccc(C(c2ccc(C(C)C)cc2)c2cc(Cc3ccccc3)c(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid?
The InChIKey is KSDOYKSUHHCRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O3/c1-21(2)24-10-14-26(15-11-24)31(27-16-12-25(13-17-27)22(3)4)28-19-29(18-23-8-6-5-7-9-23)32(34)30(20-28)33(35)36/h5-17,19-22,31,34H,18H2,1-4H3,(H,35,36).
What are the key properties of 3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid?
3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid has a molecular weight of 478.63 g/mol, XLogP of 8.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 139751253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).