1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one

C34H53FO2 — CID 118283763

IUPAC1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one
SMILESCCCCCC1CCC(C2CCC(C3CCC(CCc4ccc(C(=O)CC)c(C)c4F)OC3)CC2)CC1
InChIInChI=1S/C34H53FO2/c1-4-6-7-8-25-9-11-26(12-10-25)27-13-15-28(16-14-27)30-18-21-31(37-23-30)20-17-29-19-22-32(33(36)5-2)24(3)34(29)35/h19,22,25-28,30-31H,4-18,20-21,23H2,1-3H3
InChIKeyMPQKTMHZHFVYCU-UHFFFAOYSA-N
MW512.79 g/mol
LogP9.65
Rot. Bonds11

About 1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one

1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one (PubChem CID 118283763) has the molecular formula C34H53FO2 and a molecular weight of 512.79 g/mol. Its IUPAC name is 1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one
PubChem CID118283763
Molecular FormulaC34H53FO2
Molecular Weight512.79 g/mol
Exact Mass512.40
IUPAC Name1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one
SMILESCCCCCC1CCC(C2CCC(C3CCC(CCc4ccc(C(=O)CC)c(C)c4F)OC3)CC2)CC1
InChIInChI=1S/C34H53FO2/c1-4-6-7-8-25-9-11-26(12-10-25)27-13-15-28(16-14-27)30-18-21-31(37-23-30)20-17-29-19-22-32(33(36)5-2)24(3)34(29)35/h19,22,25-28,30-31H,4-18,20-21,23H2,1-3H3
InChIKeyMPQKTMHZHFVYCU-UHFFFAOYSA-N
XLogP9.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.79
LogP ≤ 59.65
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one?
The IUPAC name of 1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one (CID 118283763) is 1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one?
The canonical SMILES for 1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one is CCCCCC1CCC(C2CCC(C3CCC(CCc4ccc(C(=O)CC)c(C)c4F)OC3)CC2)CC1.
What is the InChIKey of 1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one?
The InChIKey is MPQKTMHZHFVYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53FO2/c1-4-6-7-8-25-9-11-26(12-10-25)27-13-15-28(16-14-27)30-18-21-31(37-23-30)20-17-29-19-22-32(33(36)5-2)24(3)34(29)35/h19,22,25-28,30-31H,4-18,20-21,23H2,1-3H3.
What are the key properties of 1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one?
1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one has a molecular weight of 512.79 g/mol, XLogP of 9.65, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-methyl-4-[2-[5-[4-(4-pentylcyclohexyl)cyclohexyl]oxan-2-yl]ethyl]phenyl]propan-1-one is sourced from PubChem (CID 118283763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).