N-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide

C33H42NO4P — CID 22891578

IUPACN-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide
SMILESCCCCOP(=O)(CCCCC1(C(=O)NCc2ccccc2)c2ccccc2-c2ccccc21)OCCCC
InChIInChI=1S/C33H42NO4P/c1-3-5-23-37-39(36,38-24-6-4-2)25-15-14-22-33(32(35)34-26-27-16-8-7-9-17-27)30-20-12-10-18-28(30)29-19-11-13-21-31(29)33/h7-13,16-21H,3-6,14-15,22-26H2,1-2H3,(H,34,35)
InChIKeyQUJVBURQXTVXND-UHFFFAOYSA-N
MW547.68 g/mol
LogP8.27
Rot. Bonds16

About N-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide

N-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide (PubChem CID 22891578) has the molecular formula C33H42NO4P and a molecular weight of 547.68 g/mol. Its IUPAC name is N-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide.

Molecular Properties

Compound NameN-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide
PubChem CID22891578
Molecular FormulaC33H42NO4P
Molecular Weight547.68 g/mol
Exact Mass547.29
IUPAC NameN-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide
SMILESCCCCOP(=O)(CCCCC1(C(=O)NCc2ccccc2)c2ccccc2-c2ccccc21)OCCCC
InChIInChI=1S/C33H42NO4P/c1-3-5-23-37-39(36,38-24-6-4-2)25-15-14-22-33(32(35)34-26-27-16-8-7-9-17-27)30-20-12-10-18-28(30)29-19-11-13-21-31(29)33/h7-13,16-21H,3-6,14-15,22-26H2,1-2H3,(H,34,35)
InChIKeyQUJVBURQXTVXND-UHFFFAOYSA-N
XLogP8.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide?
The IUPAC name of N-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide (CID 22891578) is N-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide.
What is the SMILES notation for N-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide?
The canonical SMILES for N-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide is CCCCOP(=O)(CCCCC1(C(=O)NCc2ccccc2)c2ccccc2-c2ccccc21)OCCCC.
What is the InChIKey of N-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide?
The InChIKey is QUJVBURQXTVXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42NO4P/c1-3-5-23-37-39(36,38-24-6-4-2)25-15-14-22-33(32(35)34-26-27-16-8-7-9-17-27)30-20-12-10-18-28(30)29-19-11-13-21-31(29)33/h7-13,16-21H,3-6,14-15,22-26H2,1-2H3,(H,34,35).
What are the key properties of N-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide?
N-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 8.27, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-(4-dibutoxyphosphorylbutyl)fluorene-9-carboxamide is sourced from PubChem (CID 22891578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).