phenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate

C27H31FO4 — CID 177111675

IUPACphenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate
SMILESCC(C)C(Oc1cc(C(=O)Oc2ccccc2)ccc1F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C27H31FO4/c1-16(2)27(31-24-15-18-13-22(24)21-10-6-9-20(18)21)32-25-14-17(11-12-23(25)28)26(29)30-19-7-4-3-5-8-19/h3-5,7-8,11-12,14,16,18,20-22,24,27H,6,9-10,13,15H2,1-2H3
InChIKeyFNLFFSKGSZYPSZ-UHFFFAOYSA-N
MW438.54 g/mol
LogP6.25
Rot. Bonds7

About phenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate

phenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate (PubChem CID 177111675) has the molecular formula C27H31FO4 and a molecular weight of 438.54 g/mol. Its IUPAC name is phenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate.

Molecular Properties

Compound Namephenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate
PubChem CID177111675
Molecular FormulaC27H31FO4
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Namephenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate
SMILESCC(C)C(Oc1cc(C(=O)Oc2ccccc2)ccc1F)OC1CC2CC1C1CCCC21
InChIInChI=1S/C27H31FO4/c1-16(2)27(31-24-15-18-13-22(24)21-10-6-9-20(18)21)32-25-14-17(11-12-23(25)28)26(29)30-19-7-4-3-5-8-19/h3-5,7-8,11-12,14,16,18,20-22,24,27H,6,9-10,13,15H2,1-2H3
InChIKeyFNLFFSKGSZYPSZ-UHFFFAOYSA-N
XLogP6.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate 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

[3-(Trifluoromethyl)phenyl] 6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 68211725
Bis[3-(trifluoromethyl)phenyl] 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 88890374
3-O-(3-methylphenyl) 2-O-[3-(trifluoromethyl)phenyl] 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 89116208
2-O-[3-(fluoromethyl)phenyl] 3-O-[3-(trifluoromethyl)phenyl] 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 118097441
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134463754
(1,7-Dimethyl-2-bicyclo[2.2.1]heptanyl) 4-fluoro-3-methoxybenzoate
CID 134467380
3-Cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoic acid
CID 156383506
2,2-Difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoic acid
CID 156383525
2,2-Difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoic acid
CID 156383558
2,2-Difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoic acid
CID 156383749
2,2-difluoro-3-[4-[2-methyl-1-[[(1R)-8-tricyclo[5.2.1.02,6]decanyl]oxy]propoxy]benzoyl]oxy-3-phenylpropanoic acid
CID 156383759
3-Cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoate
CID 156684592

Frequently Asked Questions

What is the IUPAC name of phenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate?
The IUPAC name of phenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate (CID 177111675) is phenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate.
What is the SMILES notation for phenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate?
The canonical SMILES for phenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate is CC(C)C(Oc1cc(C(=O)Oc2ccccc2)ccc1F)OC1CC2CC1C1CCCC21.
What is the InChIKey of phenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate?
The InChIKey is FNLFFSKGSZYPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FO4/c1-16(2)27(31-24-15-18-13-22(24)21-10-6-9-20(18)21)32-25-14-17(11-12-23(25)28)26(29)30-19-7-4-3-5-8-19/h3-5,7-8,11-12,14,16,18,20-22,24,27H,6,9-10,13,15H2,1-2H3.
What are the key properties of phenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate?
phenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate has a molecular weight of 438.54 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoate is sourced from PubChem (CID 177111675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).