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

C34H34O3 — CID 18768152

IUPAC4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
SMILESCOc1ccccc1-c1ccc(-c2ccc(C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C34H34O3/c1-33(2)18-19-34(3,4)30-21-25(15-17-29(30)33)28-20-24(22-10-12-23(13-11-22)32(35)36)14-16-26(28)27-8-6-7-9-31(27)37-5/h6-17,20-21H,18-19H2,1-5H3,(H,35,36)
InChIKeyXYOZYOSCAKLIFW-UHFFFAOYSA-N
MW490.64 g/mol
LogP8.74
Rot. Bonds5

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

4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid (PubChem CID 18768152) has the molecular formula C34H34O3 and a molecular weight of 490.64 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
PubChem CID18768152
Molecular FormulaC34H34O3
Molecular Weight490.64 g/mol
Exact Mass490.25
IUPAC Name4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
SMILESCOc1ccccc1-c1ccc(-c2ccc(C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C34H34O3/c1-33(2)18-19-34(3,4)30-21-25(15-17-29(30)33)28-20-24(22-10-12-23(13-11-22)32(35)36)14-16-26(28)27-8-6-7-9-31(27)37-5/h6-17,20-21H,18-19H2,1-5H3,(H,35,36)
InChIKeyXYOZYOSCAKLIFW-UHFFFAOYSA-N
XLogP8.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid (CID 18768152) is 4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid is COc1ccccc1-c1ccc(-c2ccc(C(=O)O)cc2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
The InChIKey is XYOZYOSCAKLIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O3/c1-33(2)18-19-34(3,4)30-21-25(15-17-29(30)33)28-20-24(22-10-12-23(13-11-22)32(35)36)14-16-26(28)27-8-6-7-9-31(27)37-5/h6-17,20-21H,18-19H2,1-5H3,(H,35,36).
What are the key properties of 4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid?
4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid has a molecular weight of 490.64 g/mol, XLogP of 8.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 18768152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).