1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one

C25H34F2O2 — CID 59695826

IUPAC1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OC(F)(F)C2CCC(C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C25H34F2O2/c1-3-5-18-6-8-19(9-7-18)20-10-14-22(15-11-20)25(26,27)29-23-16-12-21(13-17-23)24(28)4-2/h4,12-13,16-20,22H,2-3,5-11,14-15H2,1H3
InChIKeyFQRXMLMBHJLADG-UHFFFAOYSA-N
MW404.54 g/mol
LogP7.44
Rot. Bonds8

About 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one

1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one (PubChem CID 59695826) has the molecular formula C25H34F2O2 and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one
PubChem CID59695826
Molecular FormulaC25H34F2O2
Molecular Weight404.54 g/mol
Exact Mass404.25
IUPAC Name1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(OC(F)(F)C2CCC(C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C25H34F2O2/c1-3-5-18-6-8-19(9-7-18)20-10-14-22(15-11-20)25(26,27)29-23-16-12-21(13-17-23)24(28)4-2/h4,12-13,16-20,22H,2-3,5-11,14-15H2,1H3
InChIKeyFQRXMLMBHJLADG-UHFFFAOYSA-N
XLogP7.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-en-1-one
CID 59695761
4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoic acid
CID 20721618
[4-[difluoro-[4-(2,2,2-trifluoroethyl)cyclohexyl]methoxy]phenyl] prop-2-enoate
CID 172684927
1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one
CID 59695704
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-3,3,4,4,5,5,6,6-octafluoroazepane
CID 72737500
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424
3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 67454974
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]cyclohexyl]methyl prop-2-enoate
CID 89283429
4-[difluoro-[4-[4-(3-propylcyclopentyl)cyclohexyl]cyclohexyl]methoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 58555559
1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
CID 58942461

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one (CID 59695826) is 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one is C=CC(=O)c1ccc(OC(F)(F)C2CCC(C3CCC(CCC)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one?
The InChIKey is FQRXMLMBHJLADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O2/c1-3-5-18-6-8-19(9-7-18)20-10-14-22(15-11-20)25(26,27)29-23-16-12-21(13-17-23)24(28)4-2/h4,12-13,16-20,22H,2-3,5-11,14-15H2,1H3.
What are the key properties of 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one?
1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one has a molecular weight of 404.54 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 59695826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).