[3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate

C22H25ClN2O6 — CID 25143517

IUPAC[3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate
SMILESCC(C)(CNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)CO[N+](=O)[O-]
InChIInChI=1S/C22H25ClN2O6/c1-21(2,14-30-25(28)29)13-24-20(27)22(3,4)31-18-11-7-16(8-12-18)19(26)15-5-9-17(23)10-6-15/h5-12H,13-14H2,1-4H3,(H,24,27)
InChIKeyLVEYGVNFBJGYHV-UHFFFAOYSA-N
MW448.90 g/mol
LogP4.08
Rot. Bonds10

About [3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate

[3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate (PubChem CID 25143517) has the molecular formula C22H25ClN2O6 and a molecular weight of 448.90 g/mol. Its IUPAC name is [3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate.

Molecular Properties

Compound Name[3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate
PubChem CID25143517
Molecular FormulaC22H25ClN2O6
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC Name[3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate
SMILESCC(C)(CNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)CO[N+](=O)[O-]
InChIInChI=1S/C22H25ClN2O6/c1-21(2,14-30-25(28)29)13-24-20(27)22(3,4)31-18-11-7-16(8-12-18)19(26)15-5-9-17(23)10-6-15/h5-12H,13-14H2,1-4H3,(H,24,27)
InChIKeyLVEYGVNFBJGYHV-UHFFFAOYSA-N
XLogP4.08
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221
2-[4-(4-chlorobenzoyl)phenoxy]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methylpropanamide
CID 71499301
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-(pyridin-4-ylmethyl)propanamide
CID 154646142
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 2597715
4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 28677125
N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide
CID 58329127
2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide
CID 25141661
bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium
CID 169425946
2-(4-chlorophenoxy)-N-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpropanamide
CID 71910218
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]propanamide
CID 154645971
3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]propanoic acid
CID 43092383

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate?
The IUPAC name of [3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate (CID 25143517) is [3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate.
What is the SMILES notation for [3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate?
The canonical SMILES for [3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate is CC(C)(CNC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)CO[N+](=O)[O-].
What is the InChIKey of [3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate?
The InChIKey is LVEYGVNFBJGYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6/c1-21(2,14-30-25(28)29)13-24-20(27)22(3,4)31-18-11-7-16(8-12-18)19(26)15-5-9-17(23)10-6-15/h5-12H,13-14H2,1-4H3,(H,24,27).
What are the key properties of [3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate?
[3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate has a molecular weight of 448.90 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate is sourced from PubChem (CID 25143517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).