7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane

C16H24FNO4 — CID 167530484

IUPAC7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane
SMILESCCCCCCC1(C)OOCN(c2ccc(F)cc2)COO1
InChIInChI=1S/C16H24FNO4/c1-3-4-5-6-11-16(2)21-19-12-18(13-20-22-16)15-9-7-14(17)8-10-15/h7-10H,3-6,11-13H2,1-2H3
InChIKeyCVAOTVWFWICGHV-UHFFFAOYSA-N
MW313.37 g/mol
LogP4.14
Rot. Bonds6

About 7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane

7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane (PubChem CID 167530484) has the molecular formula C16H24FNO4 and a molecular weight of 313.37 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane.

Molecular Properties

Compound Name7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane
PubChem CID167530484
Molecular FormulaC16H24FNO4
Molecular Weight313.37 g/mol
Exact Mass313.17
IUPAC Name7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane
SMILESCCCCCCC1(C)OOCN(c2ccc(F)cc2)COO1
InChIInChI=1S/C16H24FNO4/c1-3-4-5-6-11-16(2)21-19-12-18(13-20-22-16)15-9-7-14(17)8-10-15/h7-10H,3-6,11-13H2,1-2H3
InChIKeyCVAOTVWFWICGHV-UHFFFAOYSA-N
XLogP4.14
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-(4-Fluorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 138455265
11-(4-Fluorophenyl)-8,9,13,14-tetraoxa-11-azaspiro[6.7]tetradecane
CID 138455276
9-(4-Fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro [4.7]dodecane
CID 138455257
9-(3-Fluorophenyl)-6,7,11,12-tetraoxa-9-azaspiro[4.7]dodecane
CID 138455259
10-(3-Fluorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 138455267
(1s,4r)-10-(4-Fluorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139600052
(2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139204674
4-(4-Fluorophenyl)-1,2,6,7-tetraoxa-4-azaspiro[7.7]pentadecane
CID 139204678
(r)-2-Methyl-5-(prop-1-en-2-yl)-10-(4-fluorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridec-2-ene
CID 139600053
(1s,4r)-10-(3-Fluorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139600054
10-(2-Fluorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 142767126
(2R,5S)-10-(2-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 154699255

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane?
The IUPAC name of 7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane (CID 167530484) is 7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane.
What is the SMILES notation for 7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane?
The canonical SMILES for 7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane is CCCCCCC1(C)OOCN(c2ccc(F)cc2)COO1.
What is the InChIKey of 7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane?
The InChIKey is CVAOTVWFWICGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO4/c1-3-4-5-6-11-16(2)21-19-12-18(13-20-22-16)15-9-7-14(17)8-10-15/h7-10H,3-6,11-13H2,1-2H3.
What are the key properties of 7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane?
7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane has a molecular weight of 313.37 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane is sourced from PubChem (CID 167530484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).