heptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate

C45H44N2O9 — CID 3094536

IUPACheptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)OCCCCCCC)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C45H44N2O9/c1-3-5-7-9-11-25-55-44(53)29-13-19-33(20-14-29)46-40(49)35-23-17-31(27-37(35)42(46)51)39(48)32-18-24-36-38(28-32)43(52)47(41(36)50)34-21-15-30(16-22-34)45(54)56-26-12-10-8-6-4-2/h13-24,27-28H,3-12,25-26H2,1-2H3
InChIKeyCTFVNJCASHPIBE-UHFFFAOYSA-N
MW756.85 g/mol
LogP8.77
Rot. Bonds18

About heptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate

heptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 3094536) has the molecular formula C45H44N2O9 and a molecular weight of 756.85 g/mol. Its IUPAC name is heptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Nameheptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID3094536
Molecular FormulaC45H44N2O9
Molecular Weight756.85 g/mol
Exact Mass756.30
IUPAC Nameheptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)OCCCCCCC)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C45H44N2O9/c1-3-5-7-9-11-25-55-44(53)29-13-19-33(20-14-29)46-40(49)35-23-17-31(27-37(35)42(46)51)39(48)32-18-24-36-38(28-32)43(52)47(41(36)50)34-21-15-30(16-22-34)45(54)56-26-12-10-8-6-4-2/h13-24,27-28H,3-12,25-26H2,1-2H3
InChIKeyCTFVNJCASHPIBE-UHFFFAOYSA-N
XLogP8.77
TPSA144.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.85
LogP ≤ 58.77
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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Frequently Asked Questions

What is the IUPAC name of heptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of heptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate (CID 3094536) is heptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for heptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for heptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate is CCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)OCCCCCCC)cc4)C5=O)cc3C2=O)cc1.
What is the InChIKey of heptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is CTFVNJCASHPIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N2O9/c1-3-5-7-9-11-25-55-44(53)29-13-19-33(20-14-29)46-40(49)35-23-17-31(27-37(35)42(46)51)39(48)32-18-24-36-38(28-32)43(52)47(41(36)50)34-21-15-30(16-22-34)45(54)56-26-12-10-8-6-4-2/h13-24,27-28H,3-12,25-26H2,1-2H3.
What are the key properties of heptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate?
heptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 756.85 g/mol, XLogP of 8.77, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-[5-[2-(4-heptoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 3094536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).