1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene

C27H34O — CID 14847958

IUPAC1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(C3CCC(OCCC)CC3)cc2)cc1
InChIInChI=1S/C27H34O/c1-3-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)26-17-19-27(20-18-26)28-21-4-2/h7-10,13-16,26-27H,3-6,17-21H2,1-2H3
InChIKeyUGNCFPONLYNJRP-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.88
Rot. Bonds7

About 1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene

1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene (PubChem CID 14847958) has the molecular formula C27H34O and a molecular weight of 374.57 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene
PubChem CID14847958
Molecular FormulaC27H34O
Molecular Weight374.57 g/mol
Exact Mass374.26
IUPAC Name1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(C3CCC(OCCC)CC3)cc2)cc1
InChIInChI=1S/C27H34O/c1-3-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)26-17-19-27(20-18-26)28-21-4-2/h7-10,13-16,26-27H,3-6,17-21H2,1-2H3
InChIKeyUGNCFPONLYNJRP-UHFFFAOYSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene (CID 14847958) is 1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene is CCCCc1ccc(C#Cc2ccc(C3CCC(OCCC)CC3)cc2)cc1.
What is the InChIKey of 1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is UGNCFPONLYNJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O/c1-3-5-6-22-7-9-23(10-8-22)11-12-24-13-15-25(16-14-24)26-17-19-27(20-18-26)28-21-4-2/h7-10,13-16,26-27H,3-6,17-21H2,1-2H3.
What are the key properties of 1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene?
1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 374.57 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[4-(4-propoxycyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 14847958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).