butyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate

C39H32N2O9 — CID 2831550

IUPACbutyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCCCCOC(=O)c1ccccc1N1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C(=O)OCCCC)C4=O)cc2C1=O
InChIInChI=1S/C39H32N2O9/c1-3-5-19-49-38(47)27-11-7-9-13-31(27)40-34(43)25-17-15-23(21-29(25)36(40)45)33(42)24-16-18-26-30(22-24)37(46)41(35(26)44)32-14-10-8-12-28(32)39(48)50-20-6-4-2/h7-18,21-22H,3-6,19-20H2,1-2H3
InChIKeyWDEOHPGRUACMFQ-UHFFFAOYSA-N
MW672.69 g/mol
LogP6.43
Rot. Bonds12

About butyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate

butyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 2831550) has the molecular formula C39H32N2O9 and a molecular weight of 672.69 g/mol. Its IUPAC name is butyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID2831550
Molecular FormulaC39H32N2O9
Molecular Weight672.69 g/mol
Exact Mass672.21
IUPAC Namebutyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCCCCOC(=O)c1ccccc1N1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C(=O)OCCCC)C4=O)cc2C1=O
InChIInChI=1S/C39H32N2O9/c1-3-5-19-49-38(47)27-11-7-9-13-31(27)40-34(43)25-17-15-23(21-29(25)36(40)45)33(42)24-16-18-26-30(22-24)37(46)41(35(26)44)32-14-10-8-12-28(32)39(48)50-20-6-4-2/h7-18,21-22H,3-6,19-20H2,1-2H3
InChIKeyWDEOHPGRUACMFQ-UHFFFAOYSA-N
XLogP6.43
TPSA144.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,2'-[carbonylbis(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)]dibenzoic acid
CID 3092313
2-[({2-[4-(ethoxycarbonyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl}carbonyl)amino]benzoic acid
CID 1230924
4-{[2,6-Bis(3,4-dimethylphenyl)-1,3,5,7-tetraoxo-1,2,3,5,6,7-hexahydropyrrolo[3,4-f]isoindol-4-yl]carbonyl}benzoic acid
CID 3108985
4,4'-[carbonylbis(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)]dibenzoic acid
CID 1714066
2-Oxo-2-phenylethyl 2-(2,4-dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylate
CID 983718
3-[5-[2-(3-Carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoic acid
CID 1556476
5,5'-(Carbonylbis(1,3-dioxoisoindoline-5,2-diyl))diisophthalic acid
CID 2832508
carbonylbis[(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)-4,1-phenylene] diacetate
CID 1369004
Dimethyl 4,4'-{carbonylbis[(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)]}dibenzoate
CID 1370198
2-[[1,3-Dioxo-2-(2-phenylphenyl)isoindole-5-carbonyl]amino]benzoic acid
CID 1381910
3,3'-(5,5'-Carbonylbis(1,3-dioxoisoindoline-5,2-diyl))bis(4-methylbenzoic acid)
CID 2263291
2,2'-[carbonylbis(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)]bis[5-(acetyloxy)benzoic acid]
CID 2848150

Frequently Asked Questions

What is the IUPAC name of butyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of butyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate (CID 2831550) is butyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for butyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for butyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate is CCCCOC(=O)c1ccccc1N1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C(=O)OCCCC)C4=O)cc2C1=O.
What is the InChIKey of butyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is WDEOHPGRUACMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2O9/c1-3-5-19-49-38(47)27-11-7-9-13-31(27)40-34(43)25-17-15-23(21-29(25)36(40)45)33(42)24-16-18-26-30(22-24)37(46)41(35(26)44)32-14-10-8-12-28(32)39(48)50-20-6-4-2/h7-18,21-22H,3-6,19-20H2,1-2H3.
What are the key properties of butyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
butyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 672.69 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[5-[2-(2-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 2831550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).