5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione

C25H22FN2O7P — CID 10006601

IUPAC5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione
SMILESC=CCOP(=O)(COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OCC=C
InChIInChI=1S/C25H22FN2O7P/c1-3-12-34-36(32,35-13-4-2)15-33-23-18-6-5-11-27-21(18)22(29)19-20(23)25(31)28(24(19)30)14-16-7-9-17(26)10-8-16/h3-11,29H,1-2,12-15H2
InChIKeyZTQVGNIPPDGTMT-UHFFFAOYSA-N
MW512.43 g/mol
LogP4.81
Rot. Bonds11

About 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione

5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione (PubChem CID 10006601) has the molecular formula C25H22FN2O7P and a molecular weight of 512.43 g/mol. Its IUPAC name is 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione.

Molecular Properties

Compound Name5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione
PubChem CID10006601
Molecular FormulaC25H22FN2O7P
Molecular Weight512.43 g/mol
Exact Mass512.11
IUPAC Name5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione
SMILESC=CCOP(=O)(COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OCC=C
InChIInChI=1S/C25H22FN2O7P/c1-3-12-34-36(32,35-13-4-2)15-33-23-18-6-5-11-27-21(18)22(29)19-20(23)25(31)28(24(19)30)14-16-7-9-17(26)10-8-16/h3-11,29H,1-2,12-15H2
InChIKeyZTQVGNIPPDGTMT-UHFFFAOYSA-N
XLogP4.81
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione?
The IUPAC name of 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione (CID 10006601) is 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione.
What is the SMILES notation for 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione?
The canonical SMILES for 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione is C=CCOP(=O)(COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OCC=C.
What is the InChIKey of 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione?
The InChIKey is ZTQVGNIPPDGTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN2O7P/c1-3-12-34-36(32,35-13-4-2)15-33-23-18-6-5-11-27-21(18)22(29)19-20(23)25(31)28(24(19)30)14-16-7-9-17(26)10-8-16/h3-11,29H,1-2,12-15H2.
What are the key properties of 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione?
5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione has a molecular weight of 512.43 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione is sourced from PubChem (CID 10006601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).