9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide

C26H36F2NO4P — CID 18924283

IUPAC9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide
SMILESCCCCOP(=O)(CCCCC1c2cc(F)ccc2-c2ccc(F)cc21)OCCCC.NC=O
InChIInChI=1S/C25H33F2O3P.CH3NO/c1-3-5-14-29-31(28,30-15-6-4-2)16-8-7-9-21-24-17-19(26)10-12-22(24)23-13-11-20(27)18-25(21)23;2-1-3/h10-13,17-18,21H,3-9,14-16H2,1-2H3;1H,(H2,2,3)
InChIKeyXFGPVRZUTLTMNE-UHFFFAOYSA-N
MW495.55 g/mol
LogP7.18
Rot. Bonds13

About 9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide

9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide (PubChem CID 18924283) has the molecular formula C26H36F2NO4P and a molecular weight of 495.55 g/mol. Its IUPAC name is 9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide.

Molecular Properties

Compound Name9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide
PubChem CID18924283
Molecular FormulaC26H36F2NO4P
Molecular Weight495.55 g/mol
Exact Mass495.24
IUPAC Name9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide
SMILESCCCCOP(=O)(CCCCC1c2cc(F)ccc2-c2ccc(F)cc21)OCCCC.NC=O
InChIInChI=1S/C25H33F2O3P.CH3NO/c1-3-5-14-29-31(28,30-15-6-4-2)16-8-7-9-21-24-17-19(26)10-12-22(24)23-13-11-20(27)18-25(21)23;2-1-3/h10-13,17-18,21H,3-9,14-16H2,1-2H3;1H,(H2,2,3)
InChIKeyXFGPVRZUTLTMNE-UHFFFAOYSA-N
XLogP7.18
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide?
The IUPAC name of 9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide (CID 18924283) is 9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide.
What is the SMILES notation for 9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide?
The canonical SMILES for 9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide is CCCCOP(=O)(CCCCC1c2cc(F)ccc2-c2ccc(F)cc21)OCCCC.NC=O.
What is the InChIKey of 9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide?
The InChIKey is XFGPVRZUTLTMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2O3P.CH3NO/c1-3-5-14-29-31(28,30-15-6-4-2)16-8-7-9-21-24-17-19(26)10-12-22(24)23-13-11-20(27)18-25(21)23;2-1-3/h10-13,17-18,21H,3-9,14-16H2,1-2H3;1H,(H2,2,3).
What are the key properties of 9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide?
9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide has a molecular weight of 495.55 g/mol, XLogP of 7.18, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-dibutoxyphosphorylbutyl)-2,7-difluoro-9H-fluorene;formamide is sourced from PubChem (CID 18924283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).