benzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

C27H29F2NO3 — CID 143755342

IUPACbenzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESCC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCO)OC1=O.c1ccccc1
InChIInChI=1S/C21H23F2NO3.C6H6/c1-14(24-11-10-18(3-2-12-25)27-21(24)26)15-4-6-16(7-5-15)19-9-8-17(22)13-20(19)23;1-2-4-6-5-3-1/h4-9,13-14,18,25H,2-3,10-12H2,1H3;1-6H
InChIKeyICDARTMJIMQLDD-UHFFFAOYSA-N
MW453.53 g/mol
LogP6.36
Rot. Bonds6

About benzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

benzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (PubChem CID 143755342) has the molecular formula C27H29F2NO3 and a molecular weight of 453.53 g/mol. Its IUPAC name is benzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Namebenzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
PubChem CID143755342
Molecular FormulaC27H29F2NO3
Molecular Weight453.53 g/mol
Exact Mass453.21
IUPAC Namebenzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESCC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCO)OC1=O.c1ccccc1
InChIInChI=1S/C21H23F2NO3.C6H6/c1-14(24-11-10-18(3-2-12-25)27-21(24)26)15-4-6-16(7-5-15)19-9-8-17(22)13-20(19)23;1-2-4-6-5-3-1/h4-9,13-14,18,25H,2-3,10-12H2,1H3;1-6H
InChIKeyICDARTMJIMQLDD-UHFFFAOYSA-N
XLogP6.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The IUPAC name of benzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (CID 143755342) is benzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for benzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The canonical SMILES for benzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is CC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCO)OC1=O.c1ccccc1.
What is the InChIKey of benzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The InChIKey is ICDARTMJIMQLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3.C6H6/c1-14(24-11-10-18(3-2-12-25)27-21(24)26)15-4-6-16(7-5-15)19-9-8-17(22)13-20(19)23;1-2-4-6-5-3-1/h4-9,13-14,18,25H,2-3,10-12H2,1H3;1-6H.
What are the key properties of benzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
benzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one has a molecular weight of 453.53 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 143755342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).