4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid

C26H28O2 — CID 57279387

IUPAC4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)cc2cc3c(cc12)C(C)(C)CCC3(C)C
InChIInChI=1S/C26H28O2/c1-16-12-19(17-6-8-18(9-7-17)24(27)28)13-20-14-22-23(15-21(16)20)26(4,5)11-10-25(22,2)3/h6-9,12-15H,10-11H2,1-5H3,(H,27,28)
InChIKeyIUZIMLUAFBWAJJ-UHFFFAOYSA-N
MW372.51 g/mol
LogP6.86
Rot. Bonds2

About 4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid

4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid (PubChem CID 57279387) has the molecular formula C26H28O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid
PubChem CID57279387
Molecular FormulaC26H28O2
Molecular Weight372.51 g/mol
Exact Mass372.21
IUPAC Name4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)cc2cc3c(cc12)C(C)(C)CCC3(C)C
InChIInChI=1S/C26H28O2/c1-16-12-19(17-6-8-18(9-7-17)24(27)28)13-20-14-22-23(15-21(16)20)26(4,5)11-10-25(22,2)3/h6-9,12-15H,10-11H2,1-5H3,(H,27,28)
InChIKeyIUZIMLUAFBWAJJ-UHFFFAOYSA-N
XLogP6.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid?
The IUPAC name of 4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid (CID 57279387) is 4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid.
What is the SMILES notation for 4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid?
The canonical SMILES for 4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid is Cc1cc(-c2ccc(C(=O)O)cc2)cc2cc3c(cc12)C(C)(C)CCC3(C)C.
What is the InChIKey of 4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid?
The InChIKey is IUZIMLUAFBWAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O2/c1-16-12-19(17-6-8-18(9-7-17)24(27)28)13-20-14-22-23(15-21(16)20)26(4,5)11-10-25(22,2)3/h6-9,12-15H,10-11H2,1-5H3,(H,27,28).
What are the key properties of 4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid?
4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid has a molecular weight of 372.51 g/mol, XLogP of 6.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,5,8,8-pentamethyl-6,7-dihydroanthracen-2-yl)benzoic acid is sourced from PubChem (CID 57279387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).