2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H33Cl — CID 22383841

IUPAC2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC2CC(c3ccc(C#Cc4ccc(Cl)cc4)cc3)CCC2C1
InChIInChI=1S/C28H33Cl/c1-2-3-4-23-9-14-27-20-26(16-15-25(27)19-23)24-12-7-21(8-13-24)5-6-22-10-17-28(29)18-11-22/h7-8,10-13,17-18,23,25-27H,2-4,9,14-16,19-20H2,1H3
InChIKeyHPGVQCXNQRNYEU-UHFFFAOYSA-N
MW405.03 g/mol
LogP8.23
Rot. Bonds4

About 2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22383841) has the molecular formula C28H33Cl and a molecular weight of 405.03 g/mol. Its IUPAC name is 2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID22383841
Molecular FormulaC28H33Cl
Molecular Weight405.03 g/mol
Exact Mass404.23
IUPAC Name2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCC1CCC2CC(c3ccc(C#Cc4ccc(Cl)cc4)cc3)CCC2C1
InChIInChI=1S/C28H33Cl/c1-2-3-4-23-9-14-27-20-26(16-15-25(27)19-23)24-12-7-21(8-13-24)5-6-22-10-17-28(29)18-11-22/h7-8,10-13,17-18,23,25-27H,2-4,9,14-16,19-20H2,1H3
InChIKeyHPGVQCXNQRNYEU-UHFFFAOYSA-N
XLogP8.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.03
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385054
2-butyl-6-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384303
(2R,4aR,8aR)-2-[4-[2-(4-fluorophenyl)ethynyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809803
2-pentyl-6-[4-[2-(4-propylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383110
2-pentyl-6-[4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385306
(2R,4aR,8aR)-2-(4-chlorophenyl)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809545
2-butyl-6-[4-(4-ethoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384247
(4aR,6R,8aR)-2-ethyl-6-[4-[2-(4-ethylphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809788
6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene-2-carbonitrile
CID 20808419
1-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-4-chlorobenzene
CID 139724423
2-butyl-6-[4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383120
(2S,4aR,6R,8aS)-2-pentyl-6-(4-propoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 56639145

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22383841) is 2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCC1CCC2CC(c3ccc(C#Cc4ccc(Cl)cc4)cc3)CCC2C1.
What is the InChIKey of 2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is HPGVQCXNQRNYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl/c1-2-3-4-23-9-14-27-20-26(16-15-25(27)19-23)24-12-7-21(8-13-24)5-6-22-10-17-28(29)18-11-22/h7-8,10-13,17-18,23,25-27H,2-4,9,14-16,19-20H2,1H3.
What are the key properties of 2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 405.03 g/mol, XLogP of 8.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22383841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).