2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C49H34N2O10 — CID 101249495

IUPAC2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(C4(c5ccc(Oc6ccc(N7C(=O)c8ccc(C(=O)O)cc8C7=O)cc6)cc5)CC5CCC4C5)cc3)cc1)C2=O
InChIInChI=1S/C49H34N2O10/c52-43-39-21-2-28(47(56)57)24-41(39)45(54)50(43)33-9-17-37(18-10-33)60-35-13-5-30(6-14-35)49(26-27-1-4-32(49)23-27)31-7-15-36(16-8-31)61-38-19-11-34(12-20-38)51-44(53)40-22-3-29(48(58)59)25-42(40)46(51)55/h2-3,5-22,24-25,27,32H,1,4,23,26H2,(H,56,57)(H,58,59)
InChIKeyUGYPMBAVLOYCIB-UHFFFAOYSA-N
MW810.81 g/mol
LogP9.37
Rot. Bonds10

About 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 101249495) has the molecular formula C49H34N2O10 and a molecular weight of 810.81 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID101249495
Molecular FormulaC49H34N2O10
Molecular Weight810.81 g/mol
Exact Mass810.22
IUPAC Name2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(C4(c5ccc(Oc6ccc(N7C(=O)c8ccc(C(=O)O)cc8C7=O)cc6)cc5)CC5CCC4C5)cc3)cc1)C2=O
InChIInChI=1S/C49H34N2O10/c52-43-39-21-2-28(47(56)57)24-41(39)45(54)50(43)33-9-17-37(18-10-33)60-35-13-5-30(6-14-35)49(26-27-1-4-32(49)23-27)31-7-15-36(16-8-31)61-38-19-11-34(12-20-38)51-44(53)40-22-3-29(48(58)59)25-42(40)46(51)55/h2-3,5-22,24-25,27,32H,1,4,23,26H2,(H,56,57)(H,58,59)
InChIKeyUGYPMBAVLOYCIB-UHFFFAOYSA-N
XLogP9.37
TPSA167.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.81
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide_misc(2)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 101249495) is 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccc(C4(c5ccc(Oc6ccc(N7C(=O)c8ccc(C(=O)O)cc8C7=O)cc6)cc5)CC5CCC4C5)cc3)cc1)C2=O.
What is the InChIKey of 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is UGYPMBAVLOYCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2O10/c52-43-39-21-2-28(47(56)57)24-41(39)45(54)50(43)33-9-17-37(18-10-33)60-35-13-5-30(6-14-35)49(26-27-1-4-32(49)23-27)31-7-15-36(16-8-31)61-38-19-11-34(12-20-38)51-44(53)40-22-3-29(48(58)59)25-42(40)46(51)55/h2-3,5-22,24-25,27,32H,1,4,23,26H2,(H,56,57)(H,58,59).
What are the key properties of 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 810.81 g/mol, XLogP of 9.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 101249495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).