3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid

C27H28O5 — CID 67443166

IUPAC3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid
SMILESCC(C)(C)c1ccc(COc2ccc(-c3cccc(C(=O)O)c3)cc2CCC(=O)O)cc1
InChIInChI=1S/C27H28O5/c1-27(2,3)23-11-7-18(8-12-23)17-32-24-13-9-20(15-21(24)10-14-25(28)29)19-5-4-6-22(16-19)26(30)31/h4-9,11-13,15-16H,10,14,17H2,1-3H3,(H,28,29)(H,30,31)
InChIKeySSVZOCNFCXBGKX-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.95
Rot. Bonds8

About 3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid

3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid (PubChem CID 67443166) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid
PubChem CID67443166
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid
SMILESCC(C)(C)c1ccc(COc2ccc(-c3cccc(C(=O)O)c3)cc2CCC(=O)O)cc1
InChIInChI=1S/C27H28O5/c1-27(2,3)23-11-7-18(8-12-23)17-32-24-13-9-20(15-21(24)10-14-25(28)29)19-5-4-6-22(16-19)26(30)31/h4-9,11-13,15-16H,10,14,17H2,1-3H3,(H,28,29)(H,30,31)
InChIKeySSVZOCNFCXBGKX-UHFFFAOYSA-N
XLogP5.95
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethoxy-5-phenylphenyl)propanoic acid
CID 83969109
3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid
CID 67444896
3-[2-[(4-fluorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 67444349
3-[5-(2-nitrophenyl)-2-phenylmethoxyphenyl]propanoic acid
CID 24804842
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
1-tert-butyl-4-[(2-ethylphenoxy)methyl]benzene
CID 60627116
3-(4-butylphenyl)benzoic acid
CID 2757303
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid
CID 22682634
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 71462562
3-[(Z)-C-[3-(2-carboxyethyl)-4-decoxyphenyl]-N-hydroxycarbonimidoyl]benzoic acid
CID 19745175

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid?
The IUPAC name of 3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid (CID 67443166) is 3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid?
The canonical SMILES for 3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid is CC(C)(C)c1ccc(COc2ccc(-c3cccc(C(=O)O)c3)cc2CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid?
The InChIKey is SSVZOCNFCXBGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O5/c1-27(2,3)23-11-7-18(8-12-23)17-32-24-13-9-20(15-21(24)10-14-25(28)29)19-5-4-6-22(16-19)26(30)31/h4-9,11-13,15-16H,10,14,17H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid?
3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid is sourced from PubChem (CID 67443166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).