2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol

C35H54O4 — CID 21257888

IUPAC2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol
SMILESCC(C)c1cc(C2(c3cc(C(C)C)c(OCCO)c(C(C)C)c3)CCCCCC2)cc(C(C)C)c1OCCO
InChIInChI=1S/C35H54O4/c1-23(2)29-19-27(20-30(24(3)4)33(29)38-17-15-36)35(13-11-9-10-12-14-35)28-21-31(25(5)6)34(39-18-16-37)32(22-28)26(7)8/h19-26,36-37H,9-18H2,1-8H3
InChIKeyZIVBEVYWBQMOLU-UHFFFAOYSA-N
MW538.81 g/mol
LogP8.56
Rot. Bonds12

About 2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol

2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol (PubChem CID 21257888) has the molecular formula C35H54O4 and a molecular weight of 538.81 g/mol. Its IUPAC name is 2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol
PubChem CID21257888
Molecular FormulaC35H54O4
Molecular Weight538.81 g/mol
Exact Mass538.40
IUPAC Name2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol
SMILESCC(C)c1cc(C2(c3cc(C(C)C)c(OCCO)c(C(C)C)c3)CCCCCC2)cc(C(C)C)c1OCCO
InChIInChI=1S/C35H54O4/c1-23(2)29-19-27(20-30(24(3)4)33(29)38-17-15-36)35(13-11-9-10-12-14-35)28-21-31(25(5)6)34(39-18-16-37)32(22-28)26(7)8/h19-26,36-37H,9-18H2,1-8H3
InChIKeyZIVBEVYWBQMOLU-UHFFFAOYSA-N
XLogP8.56
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.81
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol 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 2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol?
The IUPAC name of 2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol (CID 21257888) is 2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol.
What is the SMILES notation for 2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol?
The canonical SMILES for 2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol is CC(C)c1cc(C2(c3cc(C(C)C)c(OCCO)c(C(C)C)c3)CCCCCC2)cc(C(C)C)c1OCCO.
What is the InChIKey of 2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol?
The InChIKey is ZIVBEVYWBQMOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O4/c1-23(2)29-19-27(20-30(24(3)4)33(29)38-17-15-36)35(13-11-9-10-12-14-35)28-21-31(25(5)6)34(39-18-16-37)32(22-28)26(7)8/h19-26,36-37H,9-18H2,1-8H3.
What are the key properties of 2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol?
2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol has a molecular weight of 538.81 g/mol, XLogP of 8.56, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]cycloheptyl]-2,6-di(propan-2-yl)phenoxy]ethanol is sourced from PubChem (CID 21257888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).