1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione

C30H28N2O5 — CID 122413576

IUPAC1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione
SMILESCC(CN1C(=O)C=CC1=O)C(C)CN1C(=O)c2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C30H28N2O5/c1-19(17-31-27(35)15-16-28(31)36)20(2)18-32-29(37)25-5-3-4-6-26(25)30(32,21-7-11-23(33)12-8-21)22-9-13-24(34)14-10-22/h3-16,19-20,33-34H,17-18H2,1-2H3
InChIKeyNDGXZVRMACQLQQ-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.04
Rot. Bonds7

About 1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione

1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione (PubChem CID 122413576) has the molecular formula C30H28N2O5 and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione
PubChem CID122413576
Molecular FormulaC30H28N2O5
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione
SMILESCC(CN1C(=O)C=CC1=O)C(C)CN1C(=O)c2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C30H28N2O5/c1-19(17-31-27(35)15-16-28(31)36)20(2)18-32-29(37)25-5-3-4-6-26(25)30(32,21-7-11-23(33)12-8-21)22-9-13-24(34)14-10-22/h3-16,19-20,33-34H,17-18H2,1-2H3
InChIKeyNDGXZVRMACQLQQ-UHFFFAOYSA-N
XLogP4.04
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione (CID 122413576) is 1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione is CC(CN1C(=O)C=CC1=O)C(C)CN1C(=O)c2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione?
The InChIKey is NDGXZVRMACQLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5/c1-19(17-31-27(35)15-16-28(31)36)20(2)18-32-29(37)25-5-3-4-6-26(25)30(32,21-7-11-23(33)12-8-21)22-9-13-24(34)14-10-22/h3-16,19-20,33-34H,17-18H2,1-2H3.
What are the key properties of 1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione?
1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione has a molecular weight of 496.56 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,1-bis(4-hydroxyphenyl)-3-oxoisoindol-2-yl]-2,3-dimethylbutyl]pyrrole-2,5-dione is sourced from PubChem (CID 122413576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).