N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide

C18H16ClNO5 — CID 58329127

IUPACN-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide
SMILESC=[N+]([O-])OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H16ClNO5/c1-18(2,17(22)25-20(3)23)24-15-10-6-13(7-11-15)16(21)12-4-8-14(19)9-5-12/h4-11H,3H2,1-2H3
InChIKeyRSEWJDHHZMFHAB-UHFFFAOYSA-N
MW361.78 g/mol
LogP3.40
Rot. Bonds6

About N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide

N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide (PubChem CID 58329127) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide
PubChem CID58329127
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC NameN-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide
SMILESC=[N+]([O-])OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H16ClNO5/c1-18(2,17(22)25-20(3)23)24-15-10-6-13(7-11-15)16(21)12-4-8-14(19)9-5-12/h4-11H,3H2,1-2H3
InChIKeyRSEWJDHHZMFHAB-UHFFFAOYSA-N
XLogP3.40
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl chloride;nitric acid;bis(nitro 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);silver;thionyl dichloride
CID 161393666
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 163297688
bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium
CID 169425946
(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 56666790
9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 141493265
[3-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-2,2-dimethylpropyl] nitrate
CID 25143517
(1,3-dioxoisoindol-2-yl) 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 168720333
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal
CID 87686722
[3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 25141788

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide?
The IUPAC name of N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide (CID 58329127) is N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide.
What is the SMILES notation for N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide?
The canonical SMILES for N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide is C=[N+]([O-])OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide?
The InChIKey is RSEWJDHHZMFHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-18(2,17(22)25-20(3)23)24-15-10-6-13(7-11-15)16(21)12-4-8-14(19)9-5-12/h4-11H,3H2,1-2H3.
What are the key properties of N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide?
N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide has a molecular weight of 361.78 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide is sourced from PubChem (CID 58329127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).