3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one

C28H32F4O3 — CID 58535616

IUPAC3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one
SMILESCCCC1CCC(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)C(=O)O2)CC1
InChIInChI=1S/C28H32F4O3/c1-3-5-16-6-8-17(9-7-16)22-14-13-21(28(33)35-22)20-11-10-18(24(29)25(20)30)19-12-15-23(34-4-2)27(32)26(19)31/h10-12,15-17,21-22H,3-9,13-14H2,1-2H3
InChIKeyUUZDTEPEIBEEKR-UHFFFAOYSA-N
MW492.55 g/mol
LogP7.70
Rot. Bonds7

About 3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one

3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one (PubChem CID 58535616) has the molecular formula C28H32F4O3 and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one.

Molecular Properties

Compound Name3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one
PubChem CID58535616
Molecular FormulaC28H32F4O3
Molecular Weight492.55 g/mol
Exact Mass492.23
IUPAC Name3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one
SMILESCCCC1CCC(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)C(=O)O2)CC1
InChIInChI=1S/C28H32F4O3/c1-3-5-16-6-8-17(9-7-16)22-14-13-21(28(33)35-22)20-11-10-18(24(29)25(20)30)19-12-15-23(34-4-2)27(32)26(19)31/h10-12,15-17,21-22H,3-9,13-14H2,1-2H3
InChIKeyUUZDTEPEIBEEKR-UHFFFAOYSA-N
XLogP7.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one
CID 67957588
2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 58535700
5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(4-propylcyclohexyl)oxane
CID 58535630
3-(4-ethoxy-3-fluoro-2-methylphenyl)-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]oxane
CID 70797850
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene
CID 58953404
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 90161636
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 58953361
1-ethoxy-4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2,3-difluorobenzene
CID 134358646
1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 58453624
2-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967582
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one?
The IUPAC name of 3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one (CID 58535616) is 3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one.
What is the SMILES notation for 3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one?
The canonical SMILES for 3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one is CCCC1CCC(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)C(=O)O2)CC1.
What is the InChIKey of 3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one?
The InChIKey is UUZDTEPEIBEEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4O3/c1-3-5-16-6-8-17(9-7-16)22-14-13-21(28(33)35-22)20-11-10-18(24(29)25(20)30)19-12-15-23(34-4-2)27(32)26(19)31/h10-12,15-17,21-22H,3-9,13-14H2,1-2H3.
What are the key properties of 3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one?
3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one has a molecular weight of 492.55 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one is sourced from PubChem (CID 58535616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).