2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one

C20H21F2NO3 — CID 59224032

IUPAC2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)C(Cc2cc(F)cc(F)c2)Oc2ccc(C)cc21
InChIInChI=1S/C20H21F2NO3/c1-13-4-5-18-17(8-13)23(6-3-7-25-2)20(24)19(26-18)11-14-9-15(21)12-16(22)10-14/h4-5,8-10,12,19H,3,6-7,11H2,1-2H3
InChIKeyIPHWEWJADMIUMX-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.65
Rot. Bonds6

About 2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one

2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one (PubChem CID 59224032) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one
PubChem CID59224032
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)C(Cc2cc(F)cc(F)c2)Oc2ccc(C)cc21
InChIInChI=1S/C20H21F2NO3/c1-13-4-5-18-17(8-13)23(6-3-7-25-2)20(24)19(26-18)11-14-9-15(21)12-16(22)10-14/h4-5,8-10,12,19H,3,6-7,11H2,1-2H3
InChIKeyIPHWEWJADMIUMX-UHFFFAOYSA-N
XLogP3.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one (CID 59224032) is 2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one is COCCCN1C(=O)C(Cc2cc(F)cc(F)c2)Oc2ccc(C)cc21.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is IPHWEWJADMIUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-13-4-5-18-17(8-13)23(6-3-7-25-2)20(24)19(26-18)11-14-9-15(21)12-16(22)10-14/h4-5,8-10,12,19H,3,6-7,11H2,1-2H3.
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one?
2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 361.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-4-(3-methoxypropyl)-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 59224032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).