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

C29H45O4P — CID 5272056

IUPAC1-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxybenzene
SMILESCCCCCCCCCCCCCCP(=O)(OCC)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H45O4P/c1-3-5-6-7-8-9-10-11-12-13-14-18-24-34(30,31-4-2)32-26-27-20-19-23-29(25-27)33-28-21-16-15-17-22-28/h15-17,19-23,25H,3-14,18,24,26H2,1-2H3
InChIKeyXZFCSPOUXDTGON-UHFFFAOYSA-N
MW488.65 g/mol
LogP9.93
Rot. Bonds20

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

1-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxybenzene (PubChem CID 5272056) has the molecular formula C29H45O4P and a molecular weight of 488.65 g/mol. Its IUPAC name is 1-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxybenzene.

Molecular Properties

Compound Name1-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxybenzene
PubChem CID5272056
Molecular FormulaC29H45O4P
Molecular Weight488.65 g/mol
Exact Mass488.31
IUPAC Name1-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxybenzene
SMILESCCCCCCCCCCCCCCP(=O)(OCC)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H45O4P/c1-3-5-6-7-8-9-10-11-12-13-14-18-24-34(30,31-4-2)32-26-27-20-19-23-29(25-27)33-28-21-16-15-17-22-28/h15-17,19-23,25H,3-14,18,24,26H2,1-2H3
InChIKeyXZFCSPOUXDTGON-UHFFFAOYSA-N
XLogP9.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 59.93
H-Bond Donors ≤ 50
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 1-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxybenzene?
The IUPAC name of 1-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxybenzene (CID 5272056) is 1-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxybenzene.
What is the SMILES notation for 1-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxybenzene?
The canonical SMILES for 1-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxybenzene is CCCCCCCCCCCCCCP(=O)(OCC)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxybenzene?
The InChIKey is XZFCSPOUXDTGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45O4P/c1-3-5-6-7-8-9-10-11-12-13-14-18-24-34(30,31-4-2)32-26-27-20-19-23-29(25-27)33-28-21-16-15-17-22-28/h15-17,19-23,25H,3-14,18,24,26H2,1-2H3.
What are the key properties of 1-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxybenzene?
1-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxybenzene has a molecular weight of 488.65 g/mol, XLogP of 9.93, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[ethoxy(tetradecyl)phosphoryl]oxymethyl]-3-phenoxybenzene is sourced from PubChem (CID 5272056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).