4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane

C26H24O2S — CID 70033442

IUPAC4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane
SMILESC.CC1(C)CC=C(c2cccs2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C25H20O2S.CH4/c1-25(2)14-13-20(23-4-3-15-28-23)21-16-18(9-12-22(21)25)6-5-17-7-10-19(11-8-17)24(26)27;/h3-4,7-13,15-16H,14H2,1-2H3,(H,26,27);1H4
InChIKeyKQQBETGGEFCNNK-UHFFFAOYSA-N
MW400.54 g/mol
LogP6.60
Rot. Bonds2

About 4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane

4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane (PubChem CID 70033442) has the molecular formula C26H24O2S and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane.

Molecular Properties

Compound Name4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane
PubChem CID70033442
Molecular FormulaC26H24O2S
Molecular Weight400.54 g/mol
Exact Mass400.15
IUPAC Name4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane
SMILESC.CC1(C)CC=C(c2cccs2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C25H20O2S.CH4/c1-25(2)14-13-20(23-4-3-15-28-23)21-16-18(9-12-22(21)25)6-5-17-7-10-19(11-8-17)24(26)27;/h3-4,7-13,15-16H,14H2,1-2H3,(H,26,27);1H4
InChIKeyKQQBETGGEFCNNK-UHFFFAOYSA-N
XLogP6.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane?
The IUPAC name of 4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane (CID 70033442) is 4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane.
What is the SMILES notation for 4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane?
The canonical SMILES for 4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane is C.CC1(C)CC=C(c2cccs2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane?
The InChIKey is KQQBETGGEFCNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O2S.CH4/c1-25(2)14-13-20(23-4-3-15-28-23)21-16-18(9-12-22(21)25)6-5-17-7-10-19(11-8-17)24(26)27;/h3-4,7-13,15-16H,14H2,1-2H3,(H,26,27);1H4.
What are the key properties of 4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane?
4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane has a molecular weight of 400.54 g/mol, XLogP of 6.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,5-dimethyl-8-thiophen-2-yl-6H-naphthalen-2-yl)ethynyl]benzoic acid;methane is sourced from PubChem (CID 70033442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).