1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene

C32H32O2 — CID 156628512

IUPAC1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene
SMILESC#CCOc1ccc(C(C)(c2ccc(OCC#C)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H32O2/c1-4-23-33-30-19-15-28(16-20-30)32(3,29-17-21-31(22-18-29)34-24-5-2)27-13-11-26(12-14-27)25-9-7-6-8-10-25/h1-2,11-22,25H,6-10,23-24H2,3H3
InChIKeyLKHWAKMJLZEXSW-UHFFFAOYSA-N
MW448.61 g/mol
LogP7.11
Rot. Bonds8

About 1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene

1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene (PubChem CID 156628512) has the molecular formula C32H32O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene.

Molecular Properties

Compound Name1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene
PubChem CID156628512
Molecular FormulaC32H32O2
Molecular Weight448.61 g/mol
Exact Mass448.24
IUPAC Name1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene
SMILESC#CCOc1ccc(C(C)(c2ccc(OCC#C)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C32H32O2/c1-4-23-33-30-19-15-28(16-20-30)32(3,29-17-21-31(22-18-29)34-24-5-2)27-13-11-26(12-14-27)25-9-7-6-8-10-25/h1-2,11-22,25H,6-10,23-24H2,3H3
InChIKeyLKHWAKMJLZEXSW-UHFFFAOYSA-N
XLogP7.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene?
The IUPAC name of 1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene (CID 156628512) is 1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene.
What is the SMILES notation for 1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene?
The canonical SMILES for 1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene is C#CCOc1ccc(C(C)(c2ccc(OCC#C)cc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene?
The InChIKey is LKHWAKMJLZEXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O2/c1-4-23-33-30-19-15-28(16-20-30)32(3,29-17-21-31(22-18-29)34-24-5-2)27-13-11-26(12-14-27)25-9-7-6-8-10-25/h1-2,11-22,25H,6-10,23-24H2,3H3.
What are the key properties of 1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene?
1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene has a molecular weight of 448.61 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-bis(4-prop-2-ynoxyphenyl)ethyl]-4-cyclohexylbenzene is sourced from PubChem (CID 156628512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).