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

C45H55BrFNO5 — CID 159018805

IUPAC5-(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
SMILESCc1cc(CCCC(C)(C)O)cc(C)c1-c1ccc(F)c(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)c1.Cc1cc(CCCC(C)(C)O)cc(C)c1Br
InChIInChI=1S/C31H34FNO4.C14H21BrO/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;1-10-8-12(9-11(2)13(10)15)6-5-7-14(3,4)16/h7-8,10-12,14-15,23,28-29,36H,5-6,9,13,16H2,1-4H3,(H,34,35);8-9,16H,5-7H2,1-4H3/t23-,28-,29+;/m1./s1
InChIKeyJTKVKTHKSIWXHU-SDSSCXSVSA-N
MW788.84 g/mol
LogP10.31
Rot. Bonds13

About 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

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 (PubChem CID 159018805) has the molecular formula C45H55BrFNO5 and a molecular weight of 788.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID159018805
Molecular FormulaC45H55BrFNO5
Molecular Weight788.84 g/mol
Exact Mass787.32
IUPAC Name5-(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
SMILESCc1cc(CCCC(C)(C)O)cc(C)c1-c1ccc(F)c(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)c1.Cc1cc(CCCC(C)(C)O)cc(C)c1Br
InChIInChI=1S/C31H34FNO4.C14H21BrO/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;1-10-8-12(9-11(2)13(10)15)6-5-7-14(3,4)16/h7-8,10-12,14-15,23,28-29,36H,5-6,9,13,16H2,1-4H3,(H,34,35);8-9,16H,5-7H2,1-4H3/t23-,28-,29+;/m1./s1
InChIKeyJTKVKTHKSIWXHU-SDSSCXSVSA-N
XLogP10.31
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.84
LogP ≤ 510.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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
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
(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
(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
(3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123938142
(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
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
CID 123839830
CID 123839830
(2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705235
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CCCC(C)(C)O)cc(C)c1-c1ccc(F)c(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)c1.Cc1cc(CCCC(C)(C)O)cc(C)c1Br.
What is the InChIKey of 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?
The InChIKey is JTKVKTHKSIWXHU-SDSSCXSVSA-N. The full InChI is InChI=1S/C31H34FNO4.C14H21BrO/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;1-10-8-12(9-11(2)13(10)15)6-5-7-14(3,4)16/h7-8,10-12,14-15,23,28-29,36H,5-6,9,13,16H2,1-4H3,(H,34,35);8-9,16H,5-7H2,1-4H3/t23-,28-,29+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 788.84 g/mol, XLogP of 10.31, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159018805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).