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

C26H31BrO — CID 139762044

IUPAC2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(OCC)c(Br)c3)cc2)CC1
InChIInChI=1S/C26H31BrO/c1-3-5-6-20-9-14-23(15-10-20)24-16-11-21(12-17-24)7-8-22-13-18-26(28-4-2)25(27)19-22/h11-13,16-20,23H,3-6,9-10,14-15H2,1-2H3
InChIKeyZFLQWLMTIUCUNA-UHFFFAOYSA-N
MW439.44 g/mol
LogP7.71
Rot. Bonds6

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

2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene (PubChem CID 139762044) has the molecular formula C26H31BrO and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene
PubChem CID139762044
Molecular FormulaC26H31BrO
Molecular Weight439.44 g/mol
Exact Mass438.16
IUPAC Name2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(OCC)c(Br)c3)cc2)CC1
InChIInChI=1S/C26H31BrO/c1-3-5-6-20-9-14-23(15-10-20)24-16-11-21(12-17-24)7-8-22-13-18-26(28-4-2)25(27)19-22/h11-13,16-20,23H,3-6,9-10,14-15H2,1-2H3
InChIKeyZFLQWLMTIUCUNA-UHFFFAOYSA-N
XLogP7.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.44
LogP ≤ 57.71
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-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1-ethoxybenzene
CID 139762038
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 67865390
2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912583
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67864505
1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67865166
5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene
CID 174352338
1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 175911165
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene?
The IUPAC name of 2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene (CID 139762044) is 2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene.
What is the SMILES notation for 2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene?
The canonical SMILES for 2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene is CCCCC1CCC(c2ccc(C#Cc3ccc(OCC)c(Br)c3)cc2)CC1.
What is the InChIKey of 2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene?
The InChIKey is ZFLQWLMTIUCUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrO/c1-3-5-6-20-9-14-23(15-10-20)24-16-11-21(12-17-24)7-8-22-13-18-26(28-4-2)25(27)19-22/h11-13,16-20,23H,3-6,9-10,14-15H2,1-2H3.
What are the key properties of 2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene?
2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene has a molecular weight of 439.44 g/mol, XLogP of 7.71, 6 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-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene is sourced from PubChem (CID 139762044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).