3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane

C60H57Cl2NO6Si — CID 87848368

IUPAC3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane
SMILESCOc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(C#C[Si](C)(C)C)cc2)c1.COc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(C#Cc3cc(C(=O)O)ccc3NC3CCCCC3)cc2)c1
InChIInChI=1S/C35H32ClNO4.C25H25ClO2Si/c1-40-32-18-19-33(25-11-14-29(36)15-12-25)28(22-32)23-41-31-16-8-24(9-17-31)7-10-26-21-27(35(38)39)13-20-34(26)37-30-5-3-2-4-6-30;1-27-24-13-14-25(20-7-9-22(26)10-8-20)21(17-24)18-28-23-11-5-19(6-12-23)15-16-29(2,3)4/h8-9,11-22,30,37H,2-6,23H2,1H3,(H,38,39);5-14,17H,18H2,1-4H3
InChIKeyORMNSYRXTMNEIH-UHFFFAOYSA-N
MW987.11 g/mol
LogP15.26
Rot. Bonds13

About 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane

3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane (PubChem CID 87848368) has the molecular formula C60H57Cl2NO6Si and a molecular weight of 987.11 g/mol. Its IUPAC name is 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane
PubChem CID87848368
Molecular FormulaC60H57Cl2NO6Si
Molecular Weight987.11 g/mol
Exact Mass985.33
IUPAC Name3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane
SMILESCOc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(C#C[Si](C)(C)C)cc2)c1.COc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(C#Cc3cc(C(=O)O)ccc3NC3CCCCC3)cc2)c1
InChIInChI=1S/C35H32ClNO4.C25H25ClO2Si/c1-40-32-18-19-33(25-11-14-29(36)15-12-25)28(22-32)23-41-31-16-8-24(9-17-31)7-10-26-21-27(35(38)39)13-20-34(26)37-30-5-3-2-4-6-30;1-27-24-13-14-25(20-7-9-22(26)10-8-20)21(17-24)18-28-23-11-5-19(6-12-23)15-16-29(2,3)4/h8-9,11-22,30,37H,2-6,23H2,1H3,(H,38,39);5-14,17H,18H2,1-4H3
InChIKeyORMNSYRXTMNEIH-UHFFFAOYSA-N
XLogP15.26
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.11
LogP ≤ 515.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane with MolForge

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Related Compounds

2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 11845101
2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide
CID 142962536
2-[4-[[2-(4-chlorophenyl)-5-(cyclopropylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69469931
1-(4-chlorophenyl)-2-[(4-ethynylphenoxy)methyl]-4-methoxybenzene
CID 141026509
1-(4-chlorophenyl)-4-methoxy-2-[(4-phenylphenoxy)methyl]benzene
CID 174433994
2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-3-cyclohexyl-N-methylsulfonylimidazo[4,5-b]pyridine-6-carboxamide
CID 22660801
2-[4-[[2-(4-chlorophenyl)-5-(dimethylsulfamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69473426
4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
CID 6483197
methyl 2-[4-[[2-(4-chlorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylate
CID 10122322
4-(4-cyclopentyloxyphenyl)-3-(methoxymethyl)benzoic acid
CID 57134892
methyl (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]prop-2-enoate
CID 11341937
2-[4-[[2-(4-chlorophenyl)-5-(diethylcarbamoyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
CID 69471361

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane?
The IUPAC name of 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane (CID 87848368) is 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane is COc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(C#C[Si](C)(C)C)cc2)c1.COc1ccc(-c2ccc(Cl)cc2)c(COc2ccc(C#Cc3cc(C(=O)O)ccc3NC3CCCCC3)cc2)c1.
What is the InChIKey of 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane?
The InChIKey is ORMNSYRXTMNEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClNO4.C25H25ClO2Si/c1-40-32-18-19-33(25-11-14-29(36)15-12-25)28(22-32)23-41-31-16-8-24(9-17-31)7-10-26-21-27(35(38)39)13-20-34(26)37-30-5-3-2-4-6-30;1-27-24-13-14-25(20-7-9-22(26)10-8-20)21(17-24)18-28-23-11-5-19(6-12-23)15-16-29(2,3)4/h8-9,11-22,30,37H,2-6,23H2,1H3,(H,38,39);5-14,17H,18H2,1-4H3.
What are the key properties of 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane?
3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane has a molecular weight of 987.11 g/mol, XLogP of 15.26, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl]-4-(cyclohexylamino)benzoic acid;2-[4-[[2-(4-chlorophenyl)-5-methoxyphenyl]methoxy]phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 87848368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).