4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol

C31H41F3O4 — CID 135247773

IUPAC4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
SMILESC=C(CO)CCOc1cc(OCCOC)cc(-c2ccc(C3CCC(CCC(F)(F)F)CC3)cc2CC)c1
InChIInChI=1S/C31H41F3O4/c1-4-24-17-26(25-7-5-23(6-8-25)11-13-31(32,33)34)9-10-30(24)27-18-28(37-14-12-22(2)21-35)20-29(19-27)38-16-15-36-3/h9-10,17-20,23,25,35H,2,4-8,11-16,21H2,1,3H3
InChIKeyYRSUSZNGNSFIPZ-UHFFFAOYSA-N
MW534.66 g/mol
LogP7.87
Rot. Bonds14

About 4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol

4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol (PubChem CID 135247773) has the molecular formula C31H41F3O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol.

Molecular Properties

Compound Name4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
PubChem CID135247773
Molecular FormulaC31H41F3O4
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC Name4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
SMILESC=C(CO)CCOc1cc(OCCOC)cc(-c2ccc(C3CCC(CCC(F)(F)F)CC3)cc2CC)c1
InChIInChI=1S/C31H41F3O4/c1-4-24-17-26(25-7-5-23(6-8-25)11-13-31(32,33)34)9-10-30(24)27-18-28(37-14-12-22(2)21-35)20-29(19-27)38-16-15-36-3/h9-10,17-20,23,25,35H,2,4-8,11-16,21H2,1,3H3
InChIKeyYRSUSZNGNSFIPZ-UHFFFAOYSA-N
XLogP7.87
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 142281782
4-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[2-methyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]phenoxy]-2-methylidenebutan-1-ol
CID 135247515
4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 135247770
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134244892
4-(3-but-3-enoxy-6-methylcyclohexa-2,4-dien-1-yl)-2-ethyl-1-[4-(5,5,5-trifluoropentyl)cyclohexyl]benzene;formaldehyde;methanediol;4-methoxy-2-methylidenebutan-1-ol
CID 142282369
[4-[2-ethyl-4-(4-propylcyclohexyl)phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 135164178
2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 145275825
N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide
CID 135214961
2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 142282622
1-(2-methoxyethoxy)-4-(4-propylcyclohexyl)benzene
CID 21043309
3-[5-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 135139286
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526949

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol?
The IUPAC name of 4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol (CID 135247773) is 4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol.
What is the SMILES notation for 4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol?
The canonical SMILES for 4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol is C=C(CO)CCOc1cc(OCCOC)cc(-c2ccc(C3CCC(CCC(F)(F)F)CC3)cc2CC)c1.
What is the InChIKey of 4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol?
The InChIKey is YRSUSZNGNSFIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3O4/c1-4-24-17-26(25-7-5-23(6-8-25)11-13-31(32,33)34)9-10-30(24)27-18-28(37-14-12-22(2)21-35)20-29(19-27)38-16-15-36-3/h9-10,17-20,23,25,35H,2,4-8,11-16,21H2,1,3H3.
What are the key properties of 4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol?
4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol has a molecular weight of 534.66 g/mol, XLogP of 7.87, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-ethyl-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol is sourced from PubChem (CID 135247773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).