2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione

C25H41NO8P2 — CID 139615917

IUPAC2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione
SMILESCC(C)OP(=O)(OC(C)C)C(C)(CCCN1C(=O)c2ccccc2C1=O)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C25H41NO8P2/c1-17(2)31-35(29,32-18(3)4)25(9,36(30,33-19(5)6)34-20(7)8)15-12-16-26-23(27)21-13-10-11-14-22(21)24(26)28/h10-11,13-14,17-20H,12,15-16H2,1-9H3
InChIKeyXYVQQGSDKIWGQM-UHFFFAOYSA-N
MW545.55 g/mol
LogP6.87
Rot. Bonds14

About 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione

2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione (PubChem CID 139615917) has the molecular formula C25H41NO8P2 and a molecular weight of 545.55 g/mol. Its IUPAC name is 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione
PubChem CID139615917
Molecular FormulaC25H41NO8P2
Molecular Weight545.55 g/mol
Exact Mass545.23
IUPAC Name2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione
SMILESCC(C)OP(=O)(OC(C)C)C(C)(CCCN1C(=O)c2ccccc2C1=O)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C25H41NO8P2/c1-17(2)31-35(29,32-18(3)4)25(9,36(30,33-19(5)6)34-20(7)8)15-12-16-26-23(27)21-13-10-11-14-22(21)24(26)28/h10-11,13-14,17-20H,12,15-16H2,1-9H3
InChIKeyXYVQQGSDKIWGQM-UHFFFAOYSA-N
XLogP6.87
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione (CID 139615917) is 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione is CC(C)OP(=O)(OC(C)C)C(C)(CCCN1C(=O)c2ccccc2C1=O)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione?
The InChIKey is XYVQQGSDKIWGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO8P2/c1-17(2)31-35(29,32-18(3)4)25(9,36(30,33-19(5)6)34-20(7)8)15-12-16-26-23(27)21-13-10-11-14-22(21)24(26)28/h10-11,13-14,17-20H,12,15-16H2,1-9H3.
What are the key properties of 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione?
2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione has a molecular weight of 545.55 g/mol, XLogP of 6.87, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis[di(propan-2-yloxy)phosphoryl]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 139615917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).