8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid

C31H32FNO4 — CID 123477338

IUPAC8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid
SMILESCc1cc(CCCC(C)(C)O)cc(C)c1-c1ccc(F)c(COc2cc3c(cn2)C2=C(C(=O)O)C2C3)c1
InChIInChI=1S/C31H32FNO4/c1-17-10-19(6-5-9-31(3,4)36)11-18(2)27(17)20-7-8-25(32)22(12-20)16-37-26-14-21-13-23-28(24(21)15-33-26)29(23)30(34)35/h7-8,10-12,14-15,23,36H,5-6,9,13,16H2,1-4H3,(H,34,35)
InChIKeyXBBXITUJJURTEA-UHFFFAOYSA-N
MW501.60 g/mol
LogP6.20
Rot. Bonds9

About 8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid

8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid (PubChem CID 123477338) has the molecular formula C31H32FNO4 and a molecular weight of 501.60 g/mol. Its IUPAC name is 8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid
PubChem CID123477338
Molecular FormulaC31H32FNO4
Molecular Weight501.60 g/mol
Exact Mass501.23
IUPAC Name8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid
SMILESCc1cc(CCCC(C)(C)O)cc(C)c1-c1ccc(F)c(COc2cc3c(cn2)C2=C(C(=O)O)C2C3)c1
InChIInChI=1S/C31H32FNO4/c1-17-10-19(6-5-9-31(3,4)36)11-18(2)27(17)20-7-8-25(32)22(12-20)16-37-26-14-21-13-23-28(24(21)15-33-26)29(23)30(34)35/h7-8,10-12,14-15,23,36H,5-6,9,13,16H2,1-4H3,(H,34,35)
InChIKeyXBBXITUJJURTEA-UHFFFAOYSA-N
XLogP6.20
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid with MolForge

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Related Compounds

5-(4-bromo-3,5-dimethylphenyl)-2-methylpentan-2-ol;(2S,3S,4R)-8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 159018805
(2S,3S,4R)-8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-7-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 155148994
4-[4-[3-[(3-ethyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl)oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylbutan-2-ol
CID 123915088
ethane;5-[4-[3-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-4-fluorophenyl]-3,5-dimethylphenyl]-2-methylpentan-2-ol
CID 144566099
9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid
CID 155149002
(4R)-8-[[5-fluoro-1-(2-fluoro-5-methoxyphenyl)-3,3-dimethyl-2H-indol-6-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid
CID 126708068
4-[4-[2,4-difluoro-5-[(6-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol
CID 134387716
(2S,3S,4R)-8-[[5-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051871
(3S)-8-[[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 155149069
ethyl 3-ethyl-4-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-6a-methyl-1a,6-dihydro-1H-cyclopropa[a]indene-1-carboxylate
CID 123406593
(2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 155149063
4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol
CID 122414218

Frequently Asked Questions

What is the IUPAC name of 8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid?
The IUPAC name of 8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid (CID 123477338) is 8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid.
What is the SMILES notation for 8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid?
The canonical SMILES for 8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid is Cc1cc(CCCC(C)(C)O)cc(C)c1-c1ccc(F)c(COc2cc3c(cn2)C2=C(C(=O)O)C2C3)c1.
What is the InChIKey of 8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid?
The InChIKey is XBBXITUJJURTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO4/c1-17-10-19(6-5-9-31(3,4)36)11-18(2)27(17)20-7-8-25(32)22(12-20)16-37-26-14-21-13-23-28(24(21)15-33-26)29(23)30(34)35/h7-8,10-12,14-15,23,36H,5-6,9,13,16H2,1-4H3,(H,34,35).
What are the key properties of 8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid?
8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid has a molecular weight of 501.60 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),2,6,8-tetraene-3-carboxylic acid is sourced from PubChem (CID 123477338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).