[4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate

C17H13Cl2NO6 — CID 161157264

IUPAC[4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate
SMILESCC(=O)OCOc1ccc(Cl)cc1C(=O)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H13Cl2NO6/c1-10(21)25-9-26-17-5-3-12(18)7-14(17)16(22)6-11-2-4-13(20(23)24)8-15(11)19/h2-5,7-8H,6,9H2,1H3
InChIKeyORUUPFOXRJMNSJ-UHFFFAOYSA-N
MW398.20 g/mol
LogP4.23
Rot. Bonds7

About [4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate

[4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate (PubChem CID 161157264) has the molecular formula C17H13Cl2NO6 and a molecular weight of 398.20 g/mol. Its IUPAC name is [4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate.

Molecular Properties

Compound Name[4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate
PubChem CID161157264
Molecular FormulaC17H13Cl2NO6
Molecular Weight398.20 g/mol
Exact Mass397.01
IUPAC Name[4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate
SMILESCC(=O)OCOc1ccc(Cl)cc1C(=O)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H13Cl2NO6/c1-10(21)25-9-26-17-5-3-12(18)7-14(17)16(22)6-11-2-4-13(20(23)24)8-15(11)19/h2-5,7-8H,6,9H2,1H3
InChIKeyORUUPFOXRJMNSJ-UHFFFAOYSA-N
XLogP4.23
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloro-4-nitrophenyl) acetate
CID 14345185
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
[[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate
CID 2974990
2-(2,4-dichlorophenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9268719
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate
CID 2976868
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
2-(chloromethyl)-1-[(2,4-dichlorophenyl)methoxy]-4-nitrobenzene
CID 43473004
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 7891622
N-[2-(2,4-dichlorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9269435
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
1-(2,5-dichlorophenyl)-2-(4-nitrophenoxy)ethanone
CID 60625571

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate?
The IUPAC name of [4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate (CID 161157264) is [4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate.
What is the SMILES notation for [4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate?
The canonical SMILES for [4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate is CC(=O)OCOc1ccc(Cl)cc1C(=O)Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate?
The InChIKey is ORUUPFOXRJMNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO6/c1-10(21)25-9-26-17-5-3-12(18)7-14(17)16(22)6-11-2-4-13(20(23)24)8-15(11)19/h2-5,7-8H,6,9H2,1H3.
What are the key properties of [4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate?
[4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate has a molecular weight of 398.20 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate is sourced from PubChem (CID 161157264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).