2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene

C28H35BrO — CID 139762038

IUPAC2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene
SMILESCCCCC1CCC(CCc2ccc(C#Cc3ccc(OCC)c(Br)c3)cc2)CC1
InChIInChI=1S/C28H35BrO/c1-3-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)17-18-26-19-20-28(30-4-2)27(29)21-26/h13-16,19-23H,3-12H2,1-2H3
InChIKeyLXPDNTXMMGCLAG-UHFFFAOYSA-N
MW467.49 g/mol
LogP8.18
Rot. Bonds8

About 2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene

2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene (PubChem CID 139762038) has the molecular formula C28H35BrO and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene
PubChem CID139762038
Molecular FormulaC28H35BrO
Molecular Weight467.49 g/mol
Exact Mass466.19
IUPAC Name2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene
SMILESCCCCC1CCC(CCc2ccc(C#Cc3ccc(OCC)c(Br)c3)cc2)CC1
InChIInChI=1S/C28H35BrO/c1-3-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)17-18-26-19-20-28(30-4-2)27(29)21-26/h13-16,19-23H,3-12H2,1-2H3
InChIKeyLXPDNTXMMGCLAG-UHFFFAOYSA-N
XLogP8.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene
CID 139762044
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene
CID 139787998
1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67858554
1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933635
1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933654
1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787862
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 101231370
2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139856901
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene
CID 139788019
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876991

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene?
The IUPAC name of 2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene (CID 139762038) is 2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene.
What is the SMILES notation for 2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene?
The canonical SMILES for 2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene is CCCCC1CCC(CCc2ccc(C#Cc3ccc(OCC)c(Br)c3)cc2)CC1.
What is the InChIKey of 2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene?
The InChIKey is LXPDNTXMMGCLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrO/c1-3-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)17-18-26-19-20-28(30-4-2)27(29)21-26/h13-16,19-23H,3-12H2,1-2H3.
What are the key properties of 2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene?
2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene has a molecular weight of 467.49 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene is sourced from PubChem (CID 139762038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).