1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene

C27H34O — CID 14847970

IUPAC1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCOC1CCC(c2ccc(C#Cc3ccc(CC)cc3)cc2)CC1
InChIInChI=1S/C27H34O/c1-3-5-6-21-28-27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-11-23-9-7-22(4-2)8-10-23/h7-10,13-16,26-27H,3-6,17-21H2,1-2H3
InChIKeyNPCTUBHKWZGKEB-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.88
Rot. Bonds7

About 1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene

1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene (PubChem CID 14847970) has the molecular formula C27H34O and a molecular weight of 374.57 g/mol. Its IUPAC name is 1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene
PubChem CID14847970
Molecular FormulaC27H34O
Molecular Weight374.57 g/mol
Exact Mass374.26
IUPAC Name1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCOC1CCC(c2ccc(C#Cc3ccc(CC)cc3)cc2)CC1
InChIInChI=1S/C27H34O/c1-3-5-6-21-28-27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-11-23-9-7-22(4-2)8-10-23/h7-10,13-16,26-27H,3-6,17-21H2,1-2H3
InChIKeyNPCTUBHKWZGKEB-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene (CID 14847970) is 1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene is CCCCCOC1CCC(c2ccc(C#Cc3ccc(CC)cc3)cc2)CC1.
What is the InChIKey of 1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is NPCTUBHKWZGKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O/c1-3-5-6-21-28-27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-11-23-9-7-22(4-2)8-10-23/h7-10,13-16,26-27H,3-6,17-21H2,1-2H3.
What are the key properties of 1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene?
1-ethyl-4-[2-[4-(4-pentoxycyclohexyl)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-ethyl-4-[2-[4-(4-pentoxycyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 14847970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).