2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C34H18N4O8 — CID 3774736

IUPAC2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(-c3cnc(-c4ccc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)cc4)nc3)cc1)C2=O
InChIInChI=1S/C34H18N4O8/c39-29-24-11-5-19(33(43)44)13-26(24)31(41)37(29)22-7-1-17(2-8-22)21-15-35-28(36-16-21)18-3-9-23(10-4-18)38-30(40)25-12-6-20(34(45)46)14-27(25)32(38)42/h1-16H,(H,43,44)(H,45,46)
InChIKeyJCEILJOBMRFOJA-UHFFFAOYSA-N
MW610.54 g/mol
LogP4.81
Rot. Bonds6

About 2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 3774736) has the molecular formula C34H18N4O8 and a molecular weight of 610.54 g/mol. Its IUPAC name is 2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID3774736
Molecular FormulaC34H18N4O8
Molecular Weight610.54 g/mol
Exact Mass610.11
IUPAC Name2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(-c3cnc(-c4ccc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)cc4)nc3)cc1)C2=O
InChIInChI=1S/C34H18N4O8/c39-29-24-11-5-19(33(43)44)13-26(24)31(41)37(29)22-7-1-17(2-8-22)21-15-35-28(36-16-21)18-3-9-23(10-4-18)38-30(40)25-12-6-20(34(45)46)14-27(25)32(38)42/h1-16H,(H,43,44)(H,45,46)
InChIKeyJCEILJOBMRFOJA-UHFFFAOYSA-N
XLogP4.81
TPSA175.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 3774736) is 2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(-c3cnc(-c4ccc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)cc4)nc3)cc1)C2=O.
What is the InChIKey of 2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is JCEILJOBMRFOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N4O8/c39-29-24-11-5-19(33(43)44)13-26(24)31(41)37(29)22-7-1-17(2-8-22)21-15-35-28(36-16-21)18-3-9-23(10-4-18)38-30(40)25-12-6-20(34(45)46)14-27(25)32(38)42/h1-16H,(H,43,44)(H,45,46).
What are the key properties of 2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 610.54 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-5-yl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 3774736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).