(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

C32H36FNO4 — CID 155148994

IUPAC(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
SMILESCc1cc(CCCC(C)(C)O)cc(C)c1-c1ccc(F)c(COc2ncc3c(c2C)C[C@H]2[C@H](C(=O)O)[C@@H]32)c1
InChIInChI=1S/C32H36FNO4/c1-17-11-20(7-6-10-32(4,5)37)12-18(2)27(17)21-8-9-26(33)22(13-21)16-38-30-19(3)23-14-24-28(25(23)15-34-30)29(24)31(35)36/h8-9,11-13,15,24,28-29,37H,6-7,10,14,16H2,1-5H3,(H,35,36)/t24-,28-,29+/m1/s1
InChIKeyMCLVYZGKGLXMSY-USOMCTOXSA-N
MW517.64 g/mol
LogP6.46
Rot. Bonds9

About (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

(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 (PubChem CID 155148994) has the molecular formula C32H36FNO4 and a molecular weight of 517.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155148994
Molecular FormulaC32H36FNO4
Molecular Weight517.64 g/mol
Exact Mass517.26
IUPAC Name(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
SMILESCc1cc(CCCC(C)(C)O)cc(C)c1-c1ccc(F)c(COc2ncc3c(c2C)C[C@H]2[C@H](C(=O)O)[C@@H]32)c1
InChIInChI=1S/C32H36FNO4/c1-17-11-20(7-6-10-32(4,5)37)12-18(2)27(17)21-8-9-26(33)22(13-21)16-38-30-19(3)23-14-24-28(25(23)15-34-30)29(24)31(35)36/h8-9,11-13,15,24,28-29,37H,6-7,10,14,16H2,1-5H3,(H,35,36)/t24-,28-,29+/m1/s1
InChIKeyMCLVYZGKGLXMSY-USOMCTOXSA-N
XLogP6.46
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 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
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
(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
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
4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123817079
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
(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)phenyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 122414240
CID 148573794
CID 148573794
(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
(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051870
(2S,3S,4R)-8-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 91669176
(1S,1aS,6aR)-4-[[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182733

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(CCCC(C)(C)O)cc(C)c1-c1ccc(F)c(COc2ncc3c(c2C)C[C@H]2[C@H](C(=O)O)[C@@H]32)c1.
What is the InChIKey of (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?
The InChIKey is MCLVYZGKGLXMSY-USOMCTOXSA-N. The full InChI is InChI=1S/C32H36FNO4/c1-17-11-20(7-6-10-32(4,5)37)12-18(2)27(17)21-8-9-26(33)22(13-21)16-38-30-19(3)23-14-24-28(25(23)15-34-30)29(24)31(35)36/h8-9,11-13,15,24,28-29,37H,6-7,10,14,16H2,1-5H3,(H,35,36)/t24-,28-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 517.64 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155148994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).