[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride

C31H31ClNO3P — CID 86613724

IUPAC[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride
SMILESCOCCCN1C(=O)COc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc21.[Cl-]
InChIInChI=1S/C31H31NO3P.ClH/c1-34-21-11-20-32-29-22-25(18-19-30(29)35-23-31(32)33)24-36(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28;/h2-10,12-19,22H,11,20-21,23-24H2,1H3;1H/q+1;/p-1
InChIKeyGDYXUVBYPMDYCQ-UHFFFAOYSA-M
MW532.02 g/mol
LogP1.95
Rot. Bonds9

About [4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride

[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride (PubChem CID 86613724) has the molecular formula C31H31ClNO3P and a molecular weight of 532.02 g/mol. Its IUPAC name is [4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride
PubChem CID86613724
Molecular FormulaC31H31ClNO3P
Molecular Weight532.02 g/mol
Exact Mass531.17
IUPAC Name[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride
SMILESCOCCCN1C(=O)COc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc21.[Cl-]
InChIInChI=1S/C31H31NO3P.ClH/c1-34-21-11-20-32-29-22-25(18-19-30(29)35-23-31(32)33)24-36(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28;/h2-10,12-19,22H,11,20-21,23-24H2,1H3;1H/q+1;/p-1
InChIKeyGDYXUVBYPMDYCQ-UHFFFAOYSA-M
XLogP1.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.02
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 58483740
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
CID 58005522
6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197922
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
benzyl 4-(4-hydroxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
CID 68574768
4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115216942
2-methoxyethyl 2-[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338210
benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
CID 68500724
[2-[1-benzyl-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] trifluoromethanesulfonate
CID 87919715
N-(3-methoxypropyl)-4-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]butanamide
CID 46035285
(3R)-4-(4-carboxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid
CID 69387374

Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride?
The IUPAC name of [4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride (CID 86613724) is [4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride.
What is the SMILES notation for [4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride?
The canonical SMILES for [4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride is COCCCN1C(=O)COc2ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc21.[Cl-].
What is the InChIKey of [4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride?
The InChIKey is GDYXUVBYPMDYCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H31NO3P.ClH/c1-34-21-11-20-32-29-22-25(18-19-30(29)35-23-31(32)33)24-36(26-12-5-2-6-13-26,27-14-7-3-8-15-27)28-16-9-4-10-17-28;/h2-10,12-19,22H,11,20-21,23-24H2,1H3;1H/q+1;/p-1.
What are the key properties of [4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride?
[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride has a molecular weight of 532.02 g/mol, XLogP of 1.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methyl-triphenylphosphanium chloride is sourced from PubChem (CID 86613724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).