2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid

C31H26O2 — CID 77183065

IUPAC2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid
SMILESCc1ccc(C(CC(c2cccc3ccccc23)c2cccc3ccccc23)C(=O)O)cc1
InChIInChI=1S/C31H26O2/c1-21-16-18-24(19-17-21)29(31(32)33)20-30(27-14-6-10-22-8-2-4-12-25(22)27)28-15-7-11-23-9-3-5-13-26(23)28/h2-19,29-30H,20H2,1H3,(H,32,33)
InChIKeyYOVGFUMHKZCZTH-UHFFFAOYSA-N
MW430.55 g/mol
LogP7.69
Rot. Bonds6

About 2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid

2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid (PubChem CID 77183065) has the molecular formula C31H26O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid
PubChem CID77183065
Molecular FormulaC31H26O2
Molecular Weight430.55 g/mol
Exact Mass430.19
IUPAC Name2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid
SMILESCc1ccc(C(CC(c2cccc3ccccc23)c2cccc3ccccc23)C(=O)O)cc1
InChIInChI=1S/C31H26O2/c1-21-16-18-24(19-17-21)29(31(32)33)20-30(27-14-6-10-22-8-2-4-12-25(22)27)28-15-7-11-23-9-3-5-13-26(23)28/h2-19,29-30H,20H2,1H3,(H,32,33)
InChIKeyYOVGFUMHKZCZTH-UHFFFAOYSA-N
XLogP7.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4,4-difluoro-2-(4-methylphenyl)butanoic acid
CID 79436339
(4-methylphenyl)-naphthalen-1-ylmethanethiol
CID 175430187
3-methoxy-2-naphthalen-1-ylpropanoic acid
CID 84752957
ethyl (3S)-3-naphthalen-1-yl-3-phenylpropanoate
CID 71517486
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
(2R)-2-(4-methylphenyl)-4-phenylbutanoic acid
CID 94724465
(2S)-3-chloro-2-(4-methylphenyl)propanoic acid
CID 54042500
2,3-dihydroxybutanedioic acid;(1R)-1-naphthalen-1-ylethanamine
CID 158376535
2-naphthalen-1-yldodecanoic acid
CID 23333439
(3-carboxy-3-naphthalen-1-ylpropyl)-dimethylazanium chloride
CID 22888
2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
CID 79435988
1-methylnaphthalene;1-[[4-(4-methylphenyl)phenyl]-phenylmethyl]naphthalene;toluene
CID 142867953

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid?
The IUPAC name of 2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid (CID 77183065) is 2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid?
The canonical SMILES for 2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid is Cc1ccc(C(CC(c2cccc3ccccc23)c2cccc3ccccc23)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid?
The InChIKey is YOVGFUMHKZCZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O2/c1-21-16-18-24(19-17-21)29(31(32)33)20-30(27-14-6-10-22-8-2-4-12-25(22)27)28-15-7-11-23-9-3-5-13-26(23)28/h2-19,29-30H,20H2,1H3,(H,32,33).
What are the key properties of 2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid?
2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid has a molecular weight of 430.55 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4,4-dinaphthalen-1-ylbutanoic acid is sourced from PubChem (CID 77183065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).