benzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite

C27H30F2NO5P — CID 143755609

IUPACbenzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite
SMILESCC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCOP(O)O)OC1=O.c1ccccc1
InChIInChI=1S/C21H24F2NO5P.C6H6/c1-14(24-11-10-18(29-21(24)25)3-2-12-28-30(26)27)15-4-6-16(7-5-15)19-9-8-17(22)13-20(19)23;1-2-4-6-5-3-1/h4-9,13-14,18,26-27H,2-3,10-12H2,1H3;1-6H
InChIKeyZNMICIZISDKYGQ-UHFFFAOYSA-N
MW517.51 g/mol
LogP6.60
Rot. Bonds8

About benzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite

benzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite (PubChem CID 143755609) has the molecular formula C27H30F2NO5P and a molecular weight of 517.51 g/mol. Its IUPAC name is benzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite.

Molecular Properties

Compound Namebenzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite
PubChem CID143755609
Molecular FormulaC27H30F2NO5P
Molecular Weight517.51 g/mol
Exact Mass517.18
IUPAC Namebenzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite
SMILESCC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCOP(O)O)OC1=O.c1ccccc1
InChIInChI=1S/C21H24F2NO5P.C6H6/c1-14(24-11-10-18(29-21(24)25)3-2-12-28-30(26)27)15-4-6-16(7-5-15)19-9-8-17(22)13-20(19)23;1-2-4-6-5-3-1/h4-9,13-14,18,26-27H,2-3,10-12H2,1H3;1-6H
InChIKeyZNMICIZISDKYGQ-UHFFFAOYSA-N
XLogP6.60
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 benzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite?
The IUPAC name of benzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite (CID 143755609) is benzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite.
What is the SMILES notation for benzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite?
The canonical SMILES for benzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite is CC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCOP(O)O)OC1=O.c1ccccc1.
What is the InChIKey of benzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite?
The InChIKey is ZNMICIZISDKYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2NO5P.C6H6/c1-14(24-11-10-18(29-21(24)25)3-2-12-28-30(26)27)15-4-6-16(7-5-15)19-9-8-17(22)13-20(19)23;1-2-4-6-5-3-1/h4-9,13-14,18,26-27H,2-3,10-12H2,1H3;1-6H.
What are the key properties of benzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite?
benzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite has a molecular weight of 517.51 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl dihydrogen phosphite is sourced from PubChem (CID 143755609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).