9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide

C29H42NO4P — CID 18409378

IUPAC9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide
SMILESCCCCOP(=O)(CCCCC1(C(=O)NCCC)c2ccccc2-c2ccccc21)OCCCC
InChIInChI=1S/C29H42NO4P/c1-4-7-21-33-35(32,34-22-8-5-2)23-14-13-19-29(28(31)30-20-6-3)26-17-11-9-15-24(26)25-16-10-12-18-27(25)29/h9-12,15-18H,4-8,13-14,19-23H2,1-3H3,(H,30,31)
InChIKeyPXZOSHHYHIKUDS-UHFFFAOYSA-N
MW499.63 g/mol
LogP7.48
Rot. Bonds16

About 9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide

9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide (PubChem CID 18409378) has the molecular formula C29H42NO4P and a molecular weight of 499.63 g/mol. Its IUPAC name is 9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide.

Molecular Properties

Compound Name9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide
PubChem CID18409378
Molecular FormulaC29H42NO4P
Molecular Weight499.63 g/mol
Exact Mass499.29
IUPAC Name9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide
SMILESCCCCOP(=O)(CCCCC1(C(=O)NCCC)c2ccccc2-c2ccccc21)OCCCC
InChIInChI=1S/C29H42NO4P/c1-4-7-21-33-35(32,34-22-8-5-2)23-14-13-19-29(28(31)30-20-6-3)26-17-11-9-15-24(26)25-16-10-12-18-27(25)29/h9-12,15-18H,4-8,13-14,19-23H2,1-3H3,(H,30,31)
InChIKeyPXZOSHHYHIKUDS-UHFFFAOYSA-N
XLogP7.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 57.48
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 9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide?
The IUPAC name of 9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide (CID 18409378) is 9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide.
What is the SMILES notation for 9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide?
The canonical SMILES for 9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide is CCCCOP(=O)(CCCCC1(C(=O)NCCC)c2ccccc2-c2ccccc21)OCCCC.
What is the InChIKey of 9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide?
The InChIKey is PXZOSHHYHIKUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42NO4P/c1-4-7-21-33-35(32,34-22-8-5-2)23-14-13-19-29(28(31)30-20-6-3)26-17-11-9-15-24(26)25-16-10-12-18-27(25)29/h9-12,15-18H,4-8,13-14,19-23H2,1-3H3,(H,30,31).
What are the key properties of 9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide?
9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 7.48, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-dibutoxyphosphorylbutyl)-N-propylfluorene-9-carboxamide is sourced from PubChem (CID 18409378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).