1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene

C19H25O4P — CID 5272052

IUPAC1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene
SMILESCCCCP(=O)(OCC)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H25O4P/c1-3-5-14-24(20,21-4-2)22-16-17-10-9-13-19(15-17)23-18-11-7-6-8-12-18/h6-13,15H,3-5,14,16H2,1-2H3
InChIKeyHLAIKZZXNZXXOQ-UHFFFAOYSA-N
MW348.38 g/mol
LogP6.03
Rot. Bonds10

About 1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene

1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene (PubChem CID 5272052) has the molecular formula C19H25O4P and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene.

Molecular Properties

Compound Name1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene
PubChem CID5272052
Molecular FormulaC19H25O4P
Molecular Weight348.38 g/mol
Exact Mass348.15
IUPAC Name1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene
SMILESCCCCP(=O)(OCC)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H25O4P/c1-3-5-14-24(20,21-4-2)22-16-17-10-9-13-19(15-17)23-18-11-7-6-8-12-18/h6-13,15H,3-5,14,16H2,1-2H3
InChIKeyHLAIKZZXNZXXOQ-UHFFFAOYSA-N
XLogP6.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.38
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene?
The IUPAC name of 1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene (CID 5272052) is 1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene.
What is the SMILES notation for 1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene?
The canonical SMILES for 1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene is CCCCP(=O)(OCC)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene?
The InChIKey is HLAIKZZXNZXXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25O4P/c1-3-5-14-24(20,21-4-2)22-16-17-10-9-13-19(15-17)23-18-11-7-6-8-12-18/h6-13,15H,3-5,14,16H2,1-2H3.
What are the key properties of 1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene?
1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene has a molecular weight of 348.38 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[butyl(ethoxy)phosphoryl]oxymethyl]-3-phenoxybenzene is sourced from PubChem (CID 5272052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).