(2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate

C15H12ClNO5 — CID 15536453

IUPAC(2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate
SMILESCOc1cc([N+](=O)[O-])ccc1OC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C15H12ClNO5/c1-21-14-9-12(17(19)20)5-6-13(14)22-15(18)8-10-3-2-4-11(16)7-10/h2-7,9H,8H2,1H3
InChIKeyXKKDRWXQTJTAEY-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.40
Rot. Bonds5

About (2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate

(2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate (PubChem CID 15536453) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is (2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate.

Molecular Properties

Compound Name(2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate
PubChem CID15536453
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Name(2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate
SMILESCOc1cc([N+](=O)[O-])ccc1OC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C15H12ClNO5/c1-21-14-9-12(17(19)20)5-6-13(14)22-15(18)8-10-3-2-4-11(16)7-10/h2-7,9H,8H2,1H3
InChIKeyXKKDRWXQTJTAEY-UHFFFAOYSA-N
XLogP3.40
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(3-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 62505653
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
1-(2-chloro-5-nitrophenyl)-2-(3-chlorophenyl)ethanone
CID 148638353
2-(3-chlorophenyl)-1-(2-methyl-5-nitrophenyl)ethanone
CID 62505296
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]methanol
CID 43472956
(1R)-1-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]ethanol
CID 104890071
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7932009
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7932010
1-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60889197
1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)propan-2-one
CID 62620945

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate?
The IUPAC name of (2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate (CID 15536453) is (2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate.
What is the SMILES notation for (2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate?
The canonical SMILES for (2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate is COc1cc([N+](=O)[O-])ccc1OC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of (2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate?
The InChIKey is XKKDRWXQTJTAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c1-21-14-9-12(17(19)20)5-6-13(14)22-15(18)8-10-3-2-4-11(16)7-10/h2-7,9H,8H2,1H3.
What are the key properties of (2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate?
(2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate has a molecular weight of 321.72 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-nitrophenyl) 2-(3-chlorophenyl)acetate is sourced from PubChem (CID 15536453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).