(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate

C14H9Cl2NO4 — CID 7900958

IUPAC(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9Cl2NO4/c15-12-6-1-9(7-13(12)16)8-14(18)21-11-4-2-10(3-5-11)17(19)20/h1-7H,8H2
InChIKeyIJIUSJYEVMAPKS-UHFFFAOYSA-N
MW326.14 g/mol
LogP4.05
Rot. Bonds4

About (4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate

(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate (PubChem CID 7900958) has the molecular formula C14H9Cl2NO4 and a molecular weight of 326.14 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
PubChem CID7900958
Molecular FormulaC14H9Cl2NO4
Molecular Weight326.14 g/mol
Exact Mass324.99
IUPAC Name(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9Cl2NO4/c15-12-6-1-9(7-13(12)16)8-14(18)21-11-4-2-10(3-5-11)17(19)20/h1-7H,8H2
InChIKeyIJIUSJYEVMAPKS-UHFFFAOYSA-N
XLogP4.05
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 4810664
(4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7900912
[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 175037095
(4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate
CID 159471385
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665
CID 174317395
CID 174317395
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 43010406
(4-nitrophenyl) N-(3,4-dichloroanilino)carbamate
CID 59053947
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(3,4-dichlorophenyl)acetate
CID 2547632
(4-nitrophenyl) 2-(1,2-thiazol-5-yl)acetate
CID 119087812
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate?
The IUPAC name of (4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate (CID 7900958) is (4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for (4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for (4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate is O=C(Cc1ccc(Cl)c(Cl)c1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate?
The InChIKey is IJIUSJYEVMAPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO4/c15-12-6-1-9(7-13(12)16)8-14(18)21-11-4-2-10(3-5-11)17(19)20/h1-7H,8H2.
What are the key properties of (4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate?
(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate has a molecular weight of 326.14 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 7900958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).