2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid

C75H92O18 — CID 10653995

IUPAC2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid
SMILESCOc1ccc(OCC(=O)O)c(Cc2cc(OCC3CCCCC3)c(Cc3cc(OCC(=O)O)c(Cc4cc(OCC5CCCCC5)c(Cc5cc(OCC(=O)O)c(Cc6cc(OCC7CCCCC7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
InChIInChI=1S/C75H92O18/c1-47-25-64(83-3)52(32-63(47)88-41-48-17-11-8-12-18-48)27-59-35-67(86-6)55(39-71(59)92-45-74(78)79)29-58-34-66(85-5)54(38-70(58)90-43-50-21-15-10-16-22-50)30-60-36-68(87-7)56(40-72(60)93-46-75(80)81)28-57-33-65(84-4)53(37-69(57)89-42-49-19-13-9-14-20-49)26-51-31-61(82-2)23-24-62(51)91-44-73(76)77/h23-25,31-40,48-50H,8-22,26-30,41-46H2,1-7H3,(H,76,77)(H,78,79)(H,80,81)
InChIKeyPEBLIJQBRLIYCA-UHFFFAOYSA-N
MW1281.54 g/mol
LogP14.27
Rot. Bonds34

About 2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid

2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid (PubChem CID 10653995) has the molecular formula C75H92O18 and a molecular weight of 1281.54 g/mol. Its IUPAC name is 2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid
PubChem CID10653995
Molecular FormulaC75H92O18
Molecular Weight1281.54 g/mol
Exact Mass1280.63
IUPAC Name2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid
SMILESCOc1ccc(OCC(=O)O)c(Cc2cc(OCC3CCCCC3)c(Cc3cc(OCC(=O)O)c(Cc4cc(OCC5CCCCC5)c(Cc5cc(OCC(=O)O)c(Cc6cc(OCC7CCCCC7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1
InChIInChI=1S/C75H92O18/c1-47-25-64(83-3)52(32-63(47)88-41-48-17-11-8-12-18-48)27-59-35-67(86-6)55(39-71(59)92-45-74(78)79)29-58-34-66(85-5)54(38-70(58)90-43-50-21-15-10-16-22-50)30-60-36-68(87-7)56(40-72(60)93-46-75(80)81)28-57-33-65(84-4)53(37-69(57)89-42-49-19-13-9-14-20-49)26-51-31-61(82-2)23-24-62(51)91-44-73(76)77/h23-25,31-40,48-50H,8-22,26-30,41-46H2,1-7H3,(H,76,77)(H,78,79)(H,80,81)
InChIKeyPEBLIJQBRLIYCA-UHFFFAOYSA-N
XLogP14.27
TPSA222.66 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.54
LogP ≤ 514.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

Terphenyl scaffold, 29
CID 10097991
(2-Cyclohexyl-4-methoxyphenoxy)acetic acid
CID 11587023
2,2',2'',2'''-((15,35,55,75-Tetra-tert-butyl-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,32,52,72-tetrayl)tetrakis(oxy))tetraacetic acid
CID 2733653
Acetic acid, 2-[4-[[4,4''-bis(trifluoromethyl)[1,1':3',1''-terphenyl]-5'-yl]methoxy]-2-methylphenoxy]-
CID 11649783
2-[4-[3-Ethyl-4-[3-(naphthalen-2-ylmethyl)phenyl]phenyl]-3-propan-2-ylphenoxy]acetic acid
CID 12134735
2-[2-Methyl-4-[[3-(4-phenylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
CID 44411547
2-[2-Methyl-4-[[3-[3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
CID 44411562
2-[2-Methyl-4-[[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
CID 44411565
2-[4-[[3-(4-Methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid
CID 44411571
2-[2-Methyl-4-[[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenoxy]acetic acid
CID 44411581
2-[4-[[3,5-Bis(4-methoxyphenyl)phenyl]methoxy]-2-methylphenoxy]acetic acid
CID 44411737
4-tert-Butylcalix[6]arene-hexaacetic acid hexaethyl ester
CID 3660446

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid (CID 10653995) is 2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid is COc1ccc(OCC(=O)O)c(Cc2cc(OCC3CCCCC3)c(Cc3cc(OCC(=O)O)c(Cc4cc(OCC5CCCCC5)c(Cc5cc(OCC(=O)O)c(Cc6cc(OCC7CCCCC7)c(C)cc6OC)cc5OC)cc4OC)cc3OC)cc2OC)c1.
What is the InChIKey of 2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid?
The InChIKey is PEBLIJQBRLIYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H92O18/c1-47-25-64(83-3)52(32-63(47)88-41-48-17-11-8-12-18-48)27-59-35-67(86-6)55(39-71(59)92-45-74(78)79)29-58-34-66(85-5)54(38-70(58)90-43-50-21-15-10-16-22-50)30-60-36-68(87-7)56(40-72(60)93-46-75(80)81)28-57-33-65(84-4)53(37-69(57)89-42-49-19-13-9-14-20-49)26-51-31-61(82-2)23-24-62(51)91-44-73(76)77/h23-25,31-40,48-50H,8-22,26-30,41-46H2,1-7H3,(H,76,77)(H,78,79)(H,80,81).
What are the key properties of 2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid?
2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid has a molecular weight of 1281.54 g/mol, XLogP of 14.27, 34 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[5-(carboxymethoxy)-4-[[4-[[5-(carboxymethoxy)-4-[[5-(cyclohexylmethoxy)-2-methoxy-4-methylphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-2-methoxyphenyl]methyl]-5-(cyclohexylmethoxy)-2-methoxyphenyl]methyl]-4-methoxyphenoxy]acetic acid is sourced from PubChem (CID 10653995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).