4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal

C18H23O4P — CID 54758130

IUPAC4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal
SMILESCCOP(=O)(OCC)C(CCC=O)c1cccc2ccccc12
InChIInChI=1S/C18H23O4P/c1-3-21-23(20,22-4-2)18(13-8-14-19)17-12-7-10-15-9-5-6-11-16(15)17/h5-7,9-12,14,18H,3-4,8,13H2,1-2H3
InChIKeyAMDBJVGTPCFKSL-UHFFFAOYSA-N
MW334.35 g/mol
LogP5.13
Rot. Bonds9

About 4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal

4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal (PubChem CID 54758130) has the molecular formula C18H23O4P and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal.

Molecular Properties

Compound Name4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal
PubChem CID54758130
Molecular FormulaC18H23O4P
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal
SMILESCCOP(=O)(OCC)C(CCC=O)c1cccc2ccccc12
InChIInChI=1S/C18H23O4P/c1-3-21-23(20,22-4-2)18(13-8-14-19)17-12-7-10-15-9-5-6-11-16(15)17/h5-7,9-12,14,18H,3-4,8,13H2,1-2H3
InChIKeyAMDBJVGTPCFKSL-UHFFFAOYSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.35
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal?
The IUPAC name of 4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal (CID 54758130) is 4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal.
What is the SMILES notation for 4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal?
The canonical SMILES for 4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal is CCOP(=O)(OCC)C(CCC=O)c1cccc2ccccc12.
What is the InChIKey of 4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal?
The InChIKey is AMDBJVGTPCFKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O4P/c1-3-21-23(20,22-4-2)18(13-8-14-19)17-12-7-10-15-9-5-6-11-16(15)17/h5-7,9-12,14,18H,3-4,8,13H2,1-2H3.
What are the key properties of 4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal?
4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal has a molecular weight of 334.35 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-4-naphthalen-1-ylbutanal is sourced from PubChem (CID 54758130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).