(3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one

C24H20F6NO6P — CID 132502404

IUPAC(3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one
SMILESCOc1ccc([C@@]2(P(=O)(OCC(F)(F)F)OCC(F)(F)F)NC(=O)c3cc4ccccc4cc32)cc1OC
InChIInChI=1S/C24H20F6NO6P/c1-34-19-8-7-16(11-20(19)35-2)24(38(33,36-12-22(25,26)27)37-13-23(28,29)30)18-10-15-6-4-3-5-14(15)9-17(18)21(32)31-24/h3-11H,12-13H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyZEAQWUWHLIMHDT-DEOSSOPVSA-N
MW563.39 g/mol
LogP6.15
Rot. Bonds8

About (3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one

(3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one (PubChem CID 132502404) has the molecular formula C24H20F6NO6P and a molecular weight of 563.39 g/mol. Its IUPAC name is (3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one
PubChem CID132502404
Molecular FormulaC24H20F6NO6P
Molecular Weight563.39 g/mol
Exact Mass563.09
IUPAC Name(3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one
SMILESCOc1ccc([C@@]2(P(=O)(OCC(F)(F)F)OCC(F)(F)F)NC(=O)c3cc4ccccc4cc32)cc1OC
InChIInChI=1S/C24H20F6NO6P/c1-34-19-8-7-16(11-20(19)35-2)24(38(33,36-12-22(25,26)27)37-13-23(28,29)30)18-10-15-6-4-3-5-14(15)9-17(18)21(32)31-24/h3-11H,12-13H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeyZEAQWUWHLIMHDT-DEOSSOPVSA-N
XLogP6.15
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.39
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one?
The IUPAC name of (3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one (CID 132502404) is (3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one.
What is the SMILES notation for (3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one?
The canonical SMILES for (3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one is COc1ccc([C@@]2(P(=O)(OCC(F)(F)F)OCC(F)(F)F)NC(=O)c3cc4ccccc4cc32)cc1OC.
What is the InChIKey of (3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one?
The InChIKey is ZEAQWUWHLIMHDT-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20F6NO6P/c1-34-19-8-7-16(11-20(19)35-2)24(38(33,36-12-22(25,26)27)37-13-23(28,29)30)18-10-15-6-4-3-5-14(15)9-17(18)21(32)31-24/h3-11H,12-13H2,1-2H3,(H,31,32)/t24-/m0/s1.
What are the key properties of (3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one?
(3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one has a molecular weight of 563.39 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3,4-dimethoxyphenyl)-2H-benzo[f]isoindol-1-one is sourced from PubChem (CID 132502404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).