4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid

C29H28O2 — CID 141413364

IUPAC4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid
SMILESCCCCc1c(C(=O)O)cc2cccc(Cc3ccccc3)c2c1Cc1ccccc1
InChIInChI=1S/C29H28O2/c1-2-3-17-25-26(19-22-13-8-5-9-14-22)28-23(18-21-11-6-4-7-12-21)15-10-16-24(28)20-27(25)29(30)31/h4-16,20H,2-3,17-19H2,1H3,(H,30,31)
InChIKeyHKMCGCRRXIGFTN-UHFFFAOYSA-N
MW408.54 g/mol
LogP7.06
Rot. Bonds8

About 4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid

4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid (PubChem CID 141413364) has the molecular formula C29H28O2 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid
PubChem CID141413364
Molecular FormulaC29H28O2
Molecular Weight408.54 g/mol
Exact Mass408.21
IUPAC Name4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid
SMILESCCCCc1c(C(=O)O)cc2cccc(Cc3ccccc3)c2c1Cc1ccccc1
InChIInChI=1S/C29H28O2/c1-2-3-17-25-26(19-22-13-8-5-9-14-22)28-23(18-21-11-6-4-7-12-21)15-10-16-24(28)20-27(25)29(30)31/h4-16,20H,2-3,17-19H2,1H3,(H,30,31)
InChIKeyHKMCGCRRXIGFTN-UHFFFAOYSA-N
XLogP7.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-benzyl-4-butylphthalic acid;phthalic acid
CID 157450926
4-benzyl-3-methyl-2-pentylbenzoic acid
CID 70258572
azane;2-butylbenzoic acid
CID 174819524
6-benzyl-3,5-dibutylbenzene-1,2,4-tricarboxylic acid
CID 87694909
1-benzyl-2,3-dibutylbenzene;phenol
CID 174805048
3,5-dibenzyl-6-butylbenzene-1,2,4-tricarboxylic acid
CID 87694638
8-[(3,4-dimethylphenyl)methyl]naphthalene-1-carboxylic acid
CID 135073052
3,5-dioctadecylnaphthalene-2-carboxylic acid
CID 142668924
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
2-[3-butyl-2-(2-carboxyphenyl)-4,6-dipropylphenyl]benzoic acid
CID 152612531
3-butyl-2-hydroxybenzoic acid
CID 18681512
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493

Frequently Asked Questions

What is the IUPAC name of 4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid?
The IUPAC name of 4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid (CID 141413364) is 4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid?
The canonical SMILES for 4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid is CCCCc1c(C(=O)O)cc2cccc(Cc3ccccc3)c2c1Cc1ccccc1.
What is the InChIKey of 4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid?
The InChIKey is HKMCGCRRXIGFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2/c1-2-3-17-25-26(19-22-13-8-5-9-14-22)28-23(18-21-11-6-4-7-12-21)15-10-16-24(28)20-27(25)29(30)31/h4-16,20H,2-3,17-19H2,1H3,(H,30,31).
What are the key properties of 4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid?
4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid has a molecular weight of 408.54 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibenzyl-3-butylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 141413364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).