4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid

C26H21F3NO7P — CID 156878951

IUPAC4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(OP(=O)(O)O)c23)cc1
InChIInChI=1S/C26H21F3NO7P/c27-17-11-21-24(22(12-17)37-38(33,34)35)23(14-1-3-16(4-2-14)26(31)32)25(15-7-9-36-10-8-15)30(21)18-5-6-19(28)20(29)13-18/h1-6,11-13,15H,7-10H2,(H,31,32)(H2,33,34,35)
InChIKeyIWYOAACRQLXLSV-UHFFFAOYSA-N
MW547.42 g/mol
LogP5.78
Rot. Bonds6

About 4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid

4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid (PubChem CID 156878951) has the molecular formula C26H21F3NO7P and a molecular weight of 547.42 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid
PubChem CID156878951
Molecular FormulaC26H21F3NO7P
Molecular Weight547.42 g/mol
Exact Mass547.10
IUPAC Name4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(OP(=O)(O)O)c23)cc1
InChIInChI=1S/C26H21F3NO7P/c27-17-11-21-24(22(12-17)37-38(33,34)35)23(14-1-3-16(4-2-14)26(31)32)25(15-7-9-36-10-8-15)30(21)18-5-6-19(28)20(29)13-18/h1-6,11-13,15H,7-10H2,(H,31,32)(H2,33,34,35)
InChIKeyIWYOAACRQLXLSV-UHFFFAOYSA-N
XLogP5.78
TPSA118.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.42
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid (CID 156878951) is 4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid is O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc(F)cc(OP(=O)(O)O)c23)cc1.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid?
The InChIKey is IWYOAACRQLXLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3NO7P/c27-17-11-21-24(22(12-17)37-38(33,34)35)23(14-1-3-16(4-2-14)26(31)32)25(15-7-9-36-10-8-15)30(21)18-5-6-19(28)20(29)13-18/h1-6,11-13,15H,7-10H2,(H,31,32)(H2,33,34,35).
What are the key properties of 4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid?
4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid has a molecular weight of 547.42 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)-6-fluoro-2-(oxan-4-yl)-4-phosphonooxyindol-3-yl]benzoic acid is sourced from PubChem (CID 156878951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).