[5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium

C22H19ClNO6+ — CID 142435991

IUPAC[5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium
SMILESCOC(=O)c1ccc(Oc2ccc(OCc3ccc(Cl)cc3)cc2)cc1[N+](=O)OC
InChIInChI=1S/C22H19ClNO6/c1-27-22(25)20-12-11-19(13-21(20)24(26)28-2)30-18-9-7-17(8-10-18)29-14-15-3-5-16(23)6-4-15/h3-13H,14H2,1-2H3/q+1
InChIKeyIIJDAVUDYHVCIQ-UHFFFAOYSA-N
MW428.85 g/mol
LogP5.47
Rot. Bonds8

About [5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium

[5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium (PubChem CID 142435991) has the molecular formula C22H19ClNO6+ and a molecular weight of 428.85 g/mol. Its IUPAC name is [5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium
PubChem CID142435991
Molecular FormulaC22H19ClNO6+
Molecular Weight428.85 g/mol
Exact Mass428.09
IUPAC Name[5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium
SMILESCOC(=O)c1ccc(Oc2ccc(OCc3ccc(Cl)cc3)cc2)cc1[N+](=O)OC
InChIInChI=1S/C22H19ClNO6/c1-27-22(25)20-12-11-19(13-21(20)24(26)28-2)30-18-9-7-17(8-10-18)29-14-15-3-5-16(23)6-4-15/h3-13H,14H2,1-2H3/q+1
InChIKeyIIJDAVUDYHVCIQ-UHFFFAOYSA-N
XLogP5.47
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.85
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium with MolForge

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Related Compounds

methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
CID 91864100
methyl 4-chloro-2-[[4-(2-hydroxyethyl)phenoxy]methyl]benzoate
CID 58820411
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746
1-[4-[(4-chlorophenyl)methoxy]-2-methoxyphenyl]ethanone
CID 91863947
methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483
1-chloro-4-[(4-phenoxyphenoxy)methyl]benzene
CID 54171722
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
methyl 5-amino-2-[(4-chlorophenyl)methoxy]benzoate
CID 65126151
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040
methyl 3-(chloromethyl)-6-(4-chlorophenoxy)naphthalene-2-carboxylate
CID 154574446
methyl 5-chloro-2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoate
CID 20602808

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium?
The IUPAC name of [5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium (CID 142435991) is [5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium.
What is the SMILES notation for [5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium?
The canonical SMILES for [5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium is COC(=O)c1ccc(Oc2ccc(OCc3ccc(Cl)cc3)cc2)cc1[N+](=O)OC.
What is the InChIKey of [5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium?
The InChIKey is IIJDAVUDYHVCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClNO6/c1-27-22(25)20-12-11-19(13-21(20)24(26)28-2)30-18-9-7-17(8-10-18)29-14-15-3-5-16(23)6-4-15/h3-13H,14H2,1-2H3/q+1.
What are the key properties of [5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium?
[5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium has a molecular weight of 428.85 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methoxycarbonylphenyl]-methoxy-oxoazanium is sourced from PubChem (CID 142435991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).