4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid

C31H32O2 — CID 118296817

IUPAC4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(C(=O)O)ccc1-c1ccc2c(-c3ccc(C(C)(C)C)cc3)cccc2c1
InChIInChI=1S/C31H32O2/c1-20(2)17-25-19-24(30(32)33)12-15-27(25)23-11-16-29-22(18-23)7-6-8-28(29)21-9-13-26(14-10-21)31(3,4)5/h6-16,18-20H,17H2,1-5H3,(H,32,33)
InChIKeyCQHFMYZUVZKKMY-UHFFFAOYSA-N
MW436.60 g/mol
LogP8.37
Rot. Bonds5

About 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid

4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid (PubChem CID 118296817) has the molecular formula C31H32O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid
PubChem CID118296817
Molecular FormulaC31H32O2
Molecular Weight436.60 g/mol
Exact Mass436.24
IUPAC Name4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(C(=O)O)ccc1-c1ccc2c(-c3ccc(C(C)(C)C)cc3)cccc2c1
InChIInChI=1S/C31H32O2/c1-20(2)17-25-19-24(30(32)33)12-15-27(25)23-11-16-29-22(18-23)7-6-8-28(29)21-9-13-26(14-10-21)31(3,4)5/h6-16,18-20H,17H2,1-5H3,(H,32,33)
InChIKeyCQHFMYZUVZKKMY-UHFFFAOYSA-N
XLogP8.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate
CID 70652771
6-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 57264247
4-(6-methylnaphthalen-1-yl)benzoic acid
CID 139920032
4-naphthalen-1-ylbenzoic acid
CID 2760151
2-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzaldehyde
CID 71579983
[4-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]-trimethylazanium iodide
CID 71579798
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
CID 59391221
2-[3-(4-tert-butylphenyl)-2-(2-methylpropyl)phenyl]-2-oxoacetic acid
CID 129047892
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-(2-methylpropyl)benzoic acid;hydrochloride
CID 69102858
3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene
CID 123679036
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid (CID 118296817) is 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid is CC(C)Cc1cc(C(=O)O)ccc1-c1ccc2c(-c3ccc(C(C)(C)C)cc3)cccc2c1.
What is the InChIKey of 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid?
The InChIKey is CQHFMYZUVZKKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O2/c1-20(2)17-25-19-24(30(32)33)12-15-27(25)23-11-16-29-22(18-23)7-6-8-28(29)21-9-13-26(14-10-21)31(3,4)5/h6-16,18-20H,17H2,1-5H3,(H,32,33).
What are the key properties of 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid?
4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid has a molecular weight of 436.60 g/mol, XLogP of 8.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 118296817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).