4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid

C27H28O2 — CID 10091429

IUPAC4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(-c4ccc(C(=O)O)cc4)c3)ccc21
InChIInChI=1S/C27H28O2/c1-26(2)14-15-27(3,4)24-17-22(12-13-23(24)26)21-7-5-6-20(16-21)18-8-10-19(11-9-18)25(28)29/h5-13,16-17H,14-15H2,1-4H3,(H,28,29)
InChIKeyRDZLKLMLMNESPG-UHFFFAOYSA-N
MW384.52 g/mol
LogP7.07
Rot. Bonds3

About 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid

4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid (PubChem CID 10091429) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
PubChem CID10091429
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Name4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(-c4ccc(C(=O)O)cc4)c3)ccc21
InChIInChI=1S/C27H28O2/c1-26(2)14-15-27(3,4)24-17-22(12-13-23(24)26)21-7-5-6-20(16-21)18-8-10-19(11-9-18)25(28)29/h5-13,16-17H,14-15H2,1-4H3,(H,28,29)
InChIKeyRDZLKLMLMNESPG-UHFFFAOYSA-N
XLogP7.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid (CID 10091429) is 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(-c3cccc(-c4ccc(C(=O)O)cc4)c3)ccc21.
What is the InChIKey of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The InChIKey is RDZLKLMLMNESPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O2/c1-26(2)14-15-27(3,4)24-17-22(12-13-23(24)26)21-7-5-6-20(16-21)18-8-10-19(11-9-18)25(28)29/h5-13,16-17H,14-15H2,1-4H3,(H,28,29).
What are the key properties of 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid has a molecular weight of 384.52 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 10091429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).