6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene

About 6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene

6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 162705144) has the molecular formula C32H30F2 and a molecular weight of 452.59 g/mol. Its IUPAC name is 6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name	6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
PubChem CID	162705144
Molecular Formula	C32H30F2
Molecular Weight	452.59 g/mol
Exact Mass	452.23
IUPAC Name	6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
SMILES	CCCC1CCc2c(cc(F)c(C#Cc3ccc(C#Cc4ccc(CC)cc4)c(C)c3)c2F)C1
InChI	InChI=1S/C32H30F2/c1-4-6-25-13-17-29-28(20-25)21-31(33)30(32(29)34)18-14-26-12-16-27(22(3)19-26)15-11-24-9-7-23(5-2)8-10-24/h7-10,12,16,19,21,25H,4-6,13,17,20H2,1-3H3
InChIKey	GPXWUXQVSCXZBN-UHFFFAOYSA-N
XLogP	7.54
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	3
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.59
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene (CID 162705144) is 6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene is CCCC1CCc2c(cc(F)c(C#Cc3ccc(C#Cc4ccc(CC)cc4)c(C)c3)c2F)C1.

What is the InChIKey of 6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?

The InChIKey is GPXWUXQVSCXZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2/c1-4-6-25-13-17-29-28(20-25)21-31(33)30(32(29)34)18-14-26-12-16-27(22(3)19-26)15-11-24-9-7-23(5-2)8-10-24/h7-10,12,16,19,21,25H,4-6,13,17,20H2,1-3H3.

What are the key properties of 6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?

6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 452.59 g/mol, XLogP of 7.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 162705144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).