3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid

C27H30O3 — CID 91143046

IUPAC3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid
SMILESCC(C)(C)c1ccc(-c2cccc(C(=O)O)c2Oc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C27H30O3/c1-26(2,3)18-15-16-20(23(17-18)27(4,5)6)21-13-10-14-22(25(28)29)24(21)30-19-11-8-7-9-12-19/h7-17H,1-6H3,(H,28,29)
InChIKeyXVSUKEPYKGEAAS-UHFFFAOYSA-N
MW402.53 g/mol
LogP7.44
Rot. Bonds4

About 3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid

3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid (PubChem CID 91143046) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid.

Molecular Properties

Compound Name3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid
PubChem CID91143046
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid
SMILESCC(C)(C)c1ccc(-c2cccc(C(=O)O)c2Oc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C27H30O3/c1-26(2,3)18-15-16-20(23(17-18)27(4,5)6)21-13-10-14-22(25(28)29)24(21)30-19-11-8-7-9-12-19/h7-17H,1-6H3,(H,28,29)
InChIKeyXVSUKEPYKGEAAS-UHFFFAOYSA-N
XLogP7.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid
CID 68656808
3-hydroxy-2-phenoxybenzoic acid
CID 53406644
4-tert-butyl-2-naphthalen-1-ylbenzoic acid
CID 22306797
7-tert-butylnaphthalene-1-carboxylic acid
CID 130352675
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
CID 15254869
2-phenoxy-3-phenoxycarbonylbenzoic acid
CID 141175877
(2-phenoxycarbonylphenyl) 3-(2,4-ditert-butylphenyl)-2-(3,5-ditert-butylphenyl)-4-hydroxybenzoate
CID 57112288
2-phenoxy-3-prop-1-enylbenzoic acid
CID 174630451
3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid
CID 87633627
4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859
barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride
CID 174696062
3-tert-butyl-2-hydroxybenzoic acid;diphenyl carbonate
CID 87346943

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid?
The IUPAC name of 3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid (CID 91143046) is 3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid.
What is the SMILES notation for 3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid?
The canonical SMILES for 3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid is CC(C)(C)c1ccc(-c2cccc(C(=O)O)c2Oc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of 3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid?
The InChIKey is XVSUKEPYKGEAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-26(2,3)18-15-16-20(23(17-18)27(4,5)6)21-13-10-14-22(25(28)29)24(21)30-19-11-8-7-9-12-19/h7-17H,1-6H3,(H,28,29).
What are the key properties of 3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid?
3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid has a molecular weight of 402.53 g/mol, XLogP of 7.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-ditert-butylphenyl)-2-phenoxybenzoic acid is sourced from PubChem (CID 91143046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).