3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid

C55H49FN2O8 — CID 123150584

IUPAC3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)cc(OC(=O)c2cc(F)cc(-c3cccc(COc4ccc5c(c4)CN(C4CCCC4)C5=O)c3)c2)c1
InChIInChI=1S/C55H49FN2O8/c1-33-13-14-37(54(61)62)28-51(33)39-20-35(32-65-47-16-18-50-42(27-47)30-58(53(50)60)45-11-4-5-12-45)21-48(25-39)66-55(63)40-22-38(23-43(56)24-40)36-8-6-7-34(19-36)31-64-46-15-17-49-41(26-46)29-57(52(49)59)44-9-2-3-10-44/h6-8,13-28,44-45H,2-5,9-12,29-32H2,1H3,(H,61,62)
InChIKeyNGAIAONRIAHTNI-UHFFFAOYSA-N
MW885.00 g/mol
LogP11.34
Rot. Bonds13

About 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid

3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid (PubChem CID 123150584) has the molecular formula C55H49FN2O8 and a molecular weight of 885.00 g/mol. Its IUPAC name is 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid
PubChem CID123150584
Molecular FormulaC55H49FN2O8
Molecular Weight885.00 g/mol
Exact Mass884.35
IUPAC Name3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)cc(OC(=O)c2cc(F)cc(-c3cccc(COc4ccc5c(c4)CN(C4CCCC4)C5=O)c3)c2)c1
InChIInChI=1S/C55H49FN2O8/c1-33-13-14-37(54(61)62)28-51(33)39-20-35(32-65-47-16-18-50-42(27-47)30-58(53(50)60)45-11-4-5-12-45)21-48(25-39)66-55(63)40-22-38(23-43(56)24-40)36-8-6-7-34(19-36)31-64-46-15-17-49-41(26-46)29-57(52(49)59)44-9-2-3-10-44/h6-8,13-28,44-45H,2-5,9-12,29-32H2,1H3,(H,61,62)
InChIKeyNGAIAONRIAHTNI-UHFFFAOYSA-N
XLogP11.34
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.00
LogP ≤ 511.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid with MolForge

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Related Compounds

4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid
CID 53390432
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid
CID 53390519
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoic acid
CID 53390520
5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid
CID 53390521
3'-((2-Cyclopentyl-1-oxoisoindolin-5-yloxy)methyl)-6-methoxybiphenyl-3-carboxylic acid
CID 66799669
2-cyclopentyl-5-[[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]methoxy]-3H-isoindol-1-one
CID 53390600
3-[[2-[5-(4-Fluoro-1,3-dihydroisoindole-2-carbonyl)-2-hydroxybenzoyl]-1,3-dihydroisoindol-5-yl]oxy]propyl-triphenylphosphanium
CID 168475998
1-Cyclohexyl-3-[[6-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]naphthalen-2-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 11721604
2-[2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid
CID 58990593
6-[2-fluoro-4-[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidine-1-carbonyl]phenoxy]hexyl prop-2-enoate
CID 59064098
2-cyclopentyl-5-[[3-(2-fluoro-4-methylphenyl)phenyl]methoxy]-3H-isoindol-1-one
CID 66805852
2-[(1R)-2-methyl-3-oxo-5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-1H-isoindol-1-yl]acetic acid
CID 91472283

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid?
The IUPAC name of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid (CID 123150584) is 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1cc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)cc(OC(=O)c2cc(F)cc(-c3cccc(COc4ccc5c(c4)CN(C4CCCC4)C5=O)c3)c2)c1.
What is the InChIKey of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid?
The InChIKey is NGAIAONRIAHTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49FN2O8/c1-33-13-14-37(54(61)62)28-51(33)39-20-35(32-65-47-16-18-50-42(27-47)30-58(53(50)60)45-11-4-5-12-45)21-48(25-39)66-55(63)40-22-38(23-43(56)24-40)36-8-6-7-34(19-36)31-64-46-15-17-49-41(26-46)29-57(52(49)59)44-9-2-3-10-44/h6-8,13-28,44-45H,2-5,9-12,29-32H2,1H3,(H,61,62).
What are the key properties of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid?
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid has a molecular weight of 885.00 g/mol, XLogP of 11.34, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]-5-[3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-5-fluorobenzoyl]oxyphenyl]-4-methylbenzoic acid is sourced from PubChem (CID 123150584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).