4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate

C25H32FO4- — CID 170686176

IUPAC4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCC(C)C(Oc1cc(C(=O)[O-])c2c(c1F)CCCC2)OC1CC2CC1C1CCCC21
InChIInChI=1S/C25H33FO4/c1-13(2)25(29-21-11-14-10-19(21)16-9-5-8-15(14)16)30-22-12-20(24(27)28)17-6-3-4-7-18(17)23(22)26/h12-16,19,21,25H,3-11H2,1-2H3,(H,27,28)/p-1
InChIKeyGCFHUKDLPFJFPG-UHFFFAOYSA-M
MW415.53 g/mol
LogP4.27
Rot. Bonds6

About 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate

4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 170686176) has the molecular formula C25H32FO4- and a molecular weight of 415.53 g/mol. Its IUPAC name is 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
PubChem CID170686176
Molecular FormulaC25H32FO4-
Molecular Weight415.53 g/mol
Exact Mass415.23
IUPAC Name4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCC(C)C(Oc1cc(C(=O)[O-])c2c(c1F)CCCC2)OC1CC2CC1C1CCCC21
InChIInChI=1S/C25H33FO4/c1-13(2)25(29-21-11-14-10-19(21)16-9-5-8-15(14)16)30-22-12-20(24(27)28)17-6-3-4-7-18(17)23(22)26/h12-16,19,21,25H,3-11H2,1-2H3,(H,27,28)/p-1
InChIKeyGCFHUKDLPFJFPG-UHFFFAOYSA-M
XLogP4.27
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[[(1R)-8-tricyclo[5.2.1.02,6]decanyl]oxy]propoxy]benzoyl]oxy-3-phenylpropanoic acid
CID 156383759
2,2-Difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate
CID 156684618
2,2-Difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate
CID 156684666
3-Cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate
CID 156684698
2,2-Difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate
CID 156684777
4-Fluoro-3-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170685938
3-[(8-Ethenyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-4-fluorobenzoate
CID 170685942
4-Fluoro-3-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoate
CID 170685984
6-[1-(2-adamantyloxy)-2-methylpropoxy]-7-fluoro-2,3-dihydro-1H-indene-4-carboxylate
CID 170686052
3-[1-(2-Adamantyloxy)-2-methylpropoxy]-4-fluoro-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 170686080
4-Fluoro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170686124

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 170686176) is 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate is CC(C)C(Oc1cc(C(=O)[O-])c2c(c1F)CCCC2)OC1CC2CC1C1CCCC21.
What is the InChIKey of 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The InChIKey is GCFHUKDLPFJFPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H33FO4/c1-13(2)25(29-21-11-14-10-19(21)16-9-5-8-15(14)16)30-22-12-20(24(27)28)17-6-3-4-7-18(17)23(22)26/h12-16,19,21,25H,3-11H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]-5,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 170686176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).