2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol

C19H22NO4+ — CID 90842108

IUPAC2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol
SMILESCOc1ccc(CC2C[N+](=O)CC(O)C(c3ccccc3)O2)cc1
InChIInChI=1S/C19H22NO4/c1-23-16-9-7-14(8-10-16)11-17-12-20(22)13-18(21)19(24-17)15-5-3-2-4-6-15/h2-10,17-19,21H,11-13H2,1H3/q+1
InChIKeyXYOAEZDYVZNBSX-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.52
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol

2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol (PubChem CID 90842108) has the molecular formula C19H22NO4+ and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol
PubChem CID90842108
Molecular FormulaC19H22NO4+
Molecular Weight328.39 g/mol
Exact Mass328.15
IUPAC Name2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol
SMILESCOc1ccc(CC2C[N+](=O)CC(O)C(c3ccccc3)O2)cc1
InChIInChI=1S/C19H22NO4/c1-23-16-9-7-14(8-10-16)11-17-12-20(22)13-18(21)19(24-17)15-5-3-2-4-6-15/h2-10,17-19,21H,11-13H2,1H3/q+1
InChIKeyXYOAEZDYVZNBSX-UHFFFAOYSA-N
XLogP2.52
TPSA58.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,5R)-2-[(4-methoxyphenyl)methyl]-5-phenyloxolane
CID 11425650
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
(3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol
CID 95987412
3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
CID 118903320
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde
CID 44517861
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
(2R,3R,4S,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-methyl-2,4-bis(phenylmethoxy)oxan-3-ol
CID 102237778
(3R,4R,5S,6S)-4-[(4-methoxyphenyl)methoxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11762365
2-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole
CID 132564223

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol (CID 90842108) is 2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol is COc1ccc(CC2C[N+](=O)CC(O)C(c3ccccc3)O2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol?
The InChIKey is XYOAEZDYVZNBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22NO4/c1-23-16-9-7-14(8-10-16)11-17-12-20(22)13-18(21)19(24-17)15-5-3-2-4-6-15/h2-10,17-19,21H,11-13H2,1H3/q+1.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol?
2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol has a molecular weight of 328.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-1,4-oxazepan-4-ium-6-ol is sourced from PubChem (CID 90842108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).