4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid

C45H30N2O10 — CID 22630612

IUPAC4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid
SMILESCC(C)(c1ccc(Oc2ccc3c(c2-c2ccc(C(=O)O)cc2)C(=O)NC3=O)cc1)c1ccc(Oc2ccc3c(c2-c2ccc(C(=O)O)cc2)C(=O)NC3=O)cc1
InChIInChI=1S/C45H30N2O10/c1-45(2,27-11-15-29(16-12-27)56-33-21-19-31-37(41(50)46-39(31)48)35(33)23-3-7-25(8-4-23)43(52)53)28-13-17-30(18-14-28)57-34-22-20-32-38(42(51)47-40(32)49)36(34)24-5-9-26(10-6-24)44(54)55/h3-22H,1-2H3,(H,52,53)(H,54,55)(H,46,48,50)(H,47,49,51)
InChIKeyZFQRCGKDCNNLHL-UHFFFAOYSA-N
MW758.74 g/mol
LogP8.09
Rot. Bonds10

About 4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid

4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid (PubChem CID 22630612) has the molecular formula C45H30N2O10 and a molecular weight of 758.74 g/mol. Its IUPAC name is 4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid
PubChem CID22630612
Molecular FormulaC45H30N2O10
Molecular Weight758.74 g/mol
Exact Mass758.19
IUPAC Name4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid
SMILESCC(C)(c1ccc(Oc2ccc3c(c2-c2ccc(C(=O)O)cc2)C(=O)NC3=O)cc1)c1ccc(Oc2ccc3c(c2-c2ccc(C(=O)O)cc2)C(=O)NC3=O)cc1
InChIInChI=1S/C45H30N2O10/c1-45(2,27-11-15-29(16-12-27)56-33-21-19-31-37(41(50)46-39(31)48)35(33)23-3-7-25(8-4-23)43(52)53)28-13-17-30(18-14-28)57-34-22-20-32-38(42(51)47-40(32)49)36(34)24-5-9-26(10-6-24)44(54)55/h3-22H,1-2H3,(H,52,53)(H,54,55)(H,46,48,50)(H,47,49,51)
InChIKeyZFQRCGKDCNNLHL-UHFFFAOYSA-N
XLogP8.09
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.74
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid?
The IUPAC name of 4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid (CID 22630612) is 4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid?
The canonical SMILES for 4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid is CC(C)(c1ccc(Oc2ccc3c(c2-c2ccc(C(=O)O)cc2)C(=O)NC3=O)cc1)c1ccc(Oc2ccc3c(c2-c2ccc(C(=O)O)cc2)C(=O)NC3=O)cc1.
What is the InChIKey of 4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid?
The InChIKey is ZFQRCGKDCNNLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2O10/c1-45(2,27-11-15-29(16-12-27)56-33-21-19-31-37(41(50)46-39(31)48)35(33)23-3-7-25(8-4-23)43(52)53)28-13-17-30(18-14-28)57-34-22-20-32-38(42(51)47-40(32)49)36(34)24-5-9-26(10-6-24)44(54)55/h3-22H,1-2H3,(H,52,53)(H,54,55)(H,46,48,50)(H,47,49,51).
What are the key properties of 4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid?
4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid has a molecular weight of 758.74 g/mol, XLogP of 8.09, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[2-[4-[4-(4-carboxyphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-4-yl]benzoic acid is sourced from PubChem (CID 22630612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).