4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate

C22H19O5P — CID 102195946

IUPAC4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate
SMILESO=P(OC1=CCCc2ccccc2O1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H19O5P/c23-28(25-19-12-3-1-4-13-19,26-20-14-5-2-6-15-20)27-22-17-9-11-18-10-7-8-16-21(18)24-22/h1-8,10,12-17H,9,11H2
InChIKeySTJUGUNIHJLXJC-UHFFFAOYSA-N
MW394.36 g/mol
LogP6.14
Rot. Bonds6

About 4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate

4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate (PubChem CID 102195946) has the molecular formula C22H19O5P and a molecular weight of 394.36 g/mol. Its IUPAC name is 4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate.

Molecular Properties

Compound Name4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate
PubChem CID102195946
Molecular FormulaC22H19O5P
Molecular Weight394.36 g/mol
Exact Mass394.10
IUPAC Name4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate
SMILESO=P(OC1=CCCc2ccccc2O1)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H19O5P/c23-28(25-19-12-3-1-4-13-19,26-20-14-5-2-6-15-20)27-22-17-9-11-18-10-7-8-16-21(18)24-22/h1-8,10,12-17H,9,11H2
InChIKeySTJUGUNIHJLXJC-UHFFFAOYSA-N
XLogP6.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.36
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate?
The IUPAC name of 4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate (CID 102195946) is 4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate.
What is the SMILES notation for 4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate?
The canonical SMILES for 4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate is O=P(OC1=CCCc2ccccc2O1)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate?
The InChIKey is STJUGUNIHJLXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O5P/c23-28(25-19-12-3-1-4-13-19,26-20-14-5-2-6-15-20)27-22-17-9-11-18-10-7-8-16-21(18)24-22/h1-8,10,12-17H,9,11H2.
What are the key properties of 4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate?
4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate has a molecular weight of 394.36 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1-benzoxepin-2-yl diphenyl phosphate is sourced from PubChem (CID 102195946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).