(4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate

C17H16ClNO6 — CID 55792670

IUPAC(4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate
SMILESCOc1ccc(OC(=O)C(C)Oc2cc(C)ccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16ClNO6/c1-10-4-6-13(18)16(8-10)24-11(2)17(20)25-15-7-5-12(23-3)9-14(15)19(21)22/h4-9,11H,1-3H3
InChIKeyWZCAGCILBSMUIA-UHFFFAOYSA-N
MW365.77 g/mol
LogP3.94
Rot. Bonds6

About (4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate

(4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate (PubChem CID 55792670) has the molecular formula C17H16ClNO6 and a molecular weight of 365.77 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate
PubChem CID55792670
Molecular FormulaC17H16ClNO6
Molecular Weight365.77 g/mol
Exact Mass365.07
IUPAC Name(4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate
SMILESCOc1ccc(OC(=O)C(C)Oc2cc(C)ccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16ClNO6/c1-10-4-6-13(18)16(8-10)24-11(2)17(20)25-15-7-5-12(23-3)9-14(15)19(21)22/h4-9,11H,1-3H3
InChIKeyWZCAGCILBSMUIA-UHFFFAOYSA-N
XLogP3.94
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 53.94
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-methoxy-2-nitrophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941065
(2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1013718
(2-methoxy-4-methylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 4876645
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(2S)-N-(3-chloro-2-methylphenyl)-2-(4-methoxy-2-nitrophenoxy)propanamide
CID 8886627
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
1-[4-(2-chloro-5-methylphenoxy)-2-nitrophenyl]ethanone
CID 104529848
(4-chloro-3-nitrophenyl) carbamate
CID 175197742
(2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate
CID 3641966
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
CID 7681030

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate (CID 55792670) is (4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate is COc1ccc(OC(=O)C(C)Oc2cc(C)ccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate?
The InChIKey is WZCAGCILBSMUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO6/c1-10-4-6-13(18)16(8-10)24-11(2)17(20)25-15-7-5-12(23-3)9-14(15)19(21)22/h4-9,11H,1-3H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate?
(4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate has a molecular weight of 365.77 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate is sourced from PubChem (CID 55792670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).