2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C45H32N2O10 — CID 90805996

IUPAC2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(C)(c1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)cc2)cc1)c1ccc(Oc2ccc(-n3c(O)c4ccc(C(=O)O)cc4c3O)cc2)cc1
InChIInChI=1S/C45H32N2O10/c1-45(2,27-5-13-31(14-6-27)56-33-17-9-29(10-18-33)46-39(48)35-21-3-25(43(52)53)23-37(35)41(46)50)28-7-15-32(16-8-28)57-34-19-11-30(12-20-34)47-40(49)36-22-4-26(44(54)55)24-38(36)42(47)51/h3-24,48,50H,1-2H3,(H,52,53)(H,54,55)
InChIKeyIVPVFCYBTCNJTP-UHFFFAOYSA-N
MW760.76 g/mol
LogP9.15
Rot. Bonds10

About 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 90805996) has the molecular formula C45H32N2O10 and a molecular weight of 760.76 g/mol. Its IUPAC name is 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID90805996
Molecular FormulaC45H32N2O10
Molecular Weight760.76 g/mol
Exact Mass760.21
IUPAC Name2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(C)(c1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)cc2)cc1)c1ccc(Oc2ccc(-n3c(O)c4ccc(C(=O)O)cc4c3O)cc2)cc1
InChIInChI=1S/C45H32N2O10/c1-45(2,27-5-13-31(14-6-27)56-33-17-9-29(10-18-33)46-39(48)35-21-3-25(43(52)53)23-37(35)41(46)50)28-7-15-32(16-8-28)57-34-19-11-30(12-20-34)47-40(49)36-22-4-26(44(54)55)24-38(36)42(47)51/h3-24,48,50H,1-2H3,(H,52,53)(H,54,55)
InChIKeyIVPVFCYBTCNJTP-UHFFFAOYSA-N
XLogP9.15
TPSA175.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.76
LogP ≤ 59.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 90805996) is 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is CC(C)(c1ccc(Oc2ccc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)cc2)cc1)c1ccc(Oc2ccc(-n3c(O)c4ccc(C(=O)O)cc4c3O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is IVPVFCYBTCNJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2O10/c1-45(2,27-5-13-31(14-6-27)56-33-17-9-29(10-18-33)46-39(48)35-21-3-25(43(52)53)23-37(35)41(46)50)28-7-15-32(16-8-28)57-34-19-11-30(12-20-34)47-40(49)36-22-4-26(44(54)55)24-38(36)42(47)51/h3-24,48,50H,1-2H3,(H,52,53)(H,54,55).
What are the key properties of 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 760.76 g/mol, XLogP of 9.15, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[4-[4-(5-carboxy-1,3-dihydroxyisoindol-2-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 90805996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).