2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid

C23H30O3 — CID 154510347

IUPAC2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid
SMILESCC(Oc1c(C(=O)O)cccc1C(C)(C)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H30O3/c1-16(17-11-8-7-9-12-17)26-20-18(21(24)25)13-10-14-19(20)23(5,6)15-22(2,3)4/h7-14,16H,15H2,1-6H3,(H,24,25)
InChIKeyHAIDYEKRXXWDPA-UHFFFAOYSA-N
MW354.49 g/mol
LogP6.24
Rot. Bonds6

About 2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid

2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid (PubChem CID 154510347) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid
PubChem CID154510347
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid
SMILESCC(Oc1c(C(=O)O)cccc1C(C)(C)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H30O3/c1-16(17-11-8-7-9-12-17)26-20-18(21(24)25)13-10-14-19(20)23(5,6)15-22(2,3)4/h7-14,16H,15H2,1-6H3,(H,24,25)
InChIKeyHAIDYEKRXXWDPA-UHFFFAOYSA-N
XLogP6.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-2-(1-phenylethoxy)benzoic acid
CID 55101618
2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid
CID 88519141
2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid
CID 115047804
benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid
CID 146309199
1-[1-(1-phenylethoxy)naphthalen-2-yl]ethanone
CID 143253129
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848
3,4-bis(1-phenylethoxy)cyclobut-3-ene-1,2-dione
CID 18352407
2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid
CID 139838896
3-chloro-2-pentan-3-yloxybenzoic acid
CID 112612073
[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate
CID 18984257
1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate
CID 118040126
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid?
The IUPAC name of 2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid (CID 154510347) is 2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid.
What is the SMILES notation for 2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid?
The canonical SMILES for 2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid is CC(Oc1c(C(=O)O)cccc1C(C)(C)CC(C)(C)C)c1ccccc1.
What is the InChIKey of 2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid?
The InChIKey is HAIDYEKRXXWDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-16(17-11-8-7-9-12-17)26-20-18(21(24)25)13-10-14-19(20)23(5,6)15-22(2,3)4/h7-14,16H,15H2,1-6H3,(H,24,25).
What are the key properties of 2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid?
2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid has a molecular weight of 354.49 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid is sourced from PubChem (CID 154510347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).