3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid

C27H25ClO2 — CID 73254847

IUPAC3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2cc(CCc3ccc(C(=O)O)cc3Cl)ccc21
InChIInChI=1S/C27H25ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-7,9,11-14,16-17H,8,10,15H2,1-2H3,(H,29,30)
InChIKeyLHFXMNSXQMAKBX-UHFFFAOYSA-N
MW416.95 g/mol
LogP6.94
Rot. Bonds5

About 3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid

3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid (PubChem CID 73254847) has the molecular formula C27H25ClO2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid
PubChem CID73254847
Molecular FormulaC27H25ClO2
Molecular Weight416.95 g/mol
Exact Mass416.15
IUPAC Name3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2cc(CCc3ccc(C(=O)O)cc3Cl)ccc21
InChIInChI=1S/C27H25ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-7,9,11-14,16-17H,8,10,15H2,1-2H3,(H,29,30)
InChIKeyLHFXMNSXQMAKBX-UHFFFAOYSA-N
XLogP6.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid?
The IUPAC name of 3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid (CID 73254847) is 3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid is CC1(C)CC=C(c2ccccc2)c2cc(CCc3ccc(C(=O)O)cc3Cl)ccc21.
What is the InChIKey of 3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid?
The InChIKey is LHFXMNSXQMAKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-7,9,11-14,16-17H,8,10,15H2,1-2H3,(H,29,30).
What are the key properties of 3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid?
3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid has a molecular weight of 416.95 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethyl]benzoic acid is sourced from PubChem (CID 73254847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).