(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane

C30H46F2O2 — CID 67957680

IUPAC(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
SMILESCCCCCC1CCC([C@@H]2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)OC2)CC1
InChIInChI=1S/C30H46F2O2/c1-3-5-6-7-21-8-10-22(11-9-21)25-16-18-27(34-20-25)24-14-12-23(13-15-24)26-17-19-28(33-4-2)30(32)29(26)31/h17,19,21-25,27H,3-16,18,20H2,1-2H3/t21?,22?,23?,24?,25-,27?/m1/s1
InChIKeyUMMNXURBBPJQMP-IRIQHTINSA-N
MW476.69 g/mol
LogP8.82
Rot. Bonds9

About (5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane

(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane (PubChem CID 67957680) has the molecular formula C30H46F2O2 and a molecular weight of 476.69 g/mol. Its IUPAC name is (5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane.

Molecular Properties

Compound Name(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
PubChem CID67957680
Molecular FormulaC30H46F2O2
Molecular Weight476.69 g/mol
Exact Mass476.35
IUPAC Name(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
SMILESCCCCCC1CCC([C@@H]2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)OC2)CC1
InChIInChI=1S/C30H46F2O2/c1-3-5-6-7-21-8-10-22(11-9-21)25-16-18-27(34-20-25)24-14-12-23(13-15-24)26-17-19-28(33-4-2)30(32)29(26)31/h17,19,21-25,27H,3-16,18,20H2,1-2H3/t21?,22?,23?,24?,25-,27?/m1/s1
InChIKeyUMMNXURBBPJQMP-IRIQHTINSA-N
XLogP8.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
CID 67968441
5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane
CID 67968478
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane
CID 67968505
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
5-(4-ethenylcyclohexyl)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021262
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021165
2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021203
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-2-(4-pent-3-enylcyclohexyl)oxane
CID 91311432
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane?
The IUPAC name of (5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane (CID 67957680) is (5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane.
What is the SMILES notation for (5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane?
The canonical SMILES for (5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane is CCCCCC1CCC([C@@H]2CCC(C3CCC(c4ccc(OCC)c(F)c4F)CC3)OC2)CC1.
What is the InChIKey of (5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane?
The InChIKey is UMMNXURBBPJQMP-IRIQHTINSA-N. The full InChI is InChI=1S/C30H46F2O2/c1-3-5-6-7-21-8-10-22(11-9-21)25-16-18-27(34-20-25)24-14-12-23(13-15-24)26-17-19-28(33-4-2)30(32)29(26)31/h17,19,21-25,27H,3-16,18,20H2,1-2H3/t21?,22?,23?,24?,25-,27?/m1/s1.
What are the key properties of (5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane?
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane has a molecular weight of 476.69 g/mol, XLogP of 8.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane is sourced from PubChem (CID 67957680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).