methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate

C21H16ClNO7 — CID 57130868

IUPACmethyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(Oc2ccccc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H16ClNO7/c1-27-21(24)13-28-18-8-4-5-9-19(18)30-20-12-14(10-11-16(20)23(25)26)29-17-7-3-2-6-15(17)22/h2-12H,13H2,1H3
InChIKeyMCNJQZWIVWFCBM-UHFFFAOYSA-N
MW429.81 g/mol
LogP5.38
Rot. Bonds8

About methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate

methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate (PubChem CID 57130868) has the molecular formula C21H16ClNO7 and a molecular weight of 429.81 g/mol. Its IUPAC name is methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
PubChem CID57130868
Molecular FormulaC21H16ClNO7
Molecular Weight429.81 g/mol
Exact Mass429.06
IUPAC Namemethyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(Oc2ccccc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H16ClNO7/c1-27-21(24)13-28-18-8-4-5-9-19(18)30-20-12-14(10-11-16(20)23(25)26)29-17-7-3-2-6-15(17)22/h2-12H,13H2,1H3
InChIKeyMCNJQZWIVWFCBM-UHFFFAOYSA-N
XLogP5.38
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.81
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57230084
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate
CID 19932401
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
CID 19932402
5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869
ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57105797
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098
(4-chloro-3-ethylphenyl) 2-(2-nitrophenoxy)acetate
CID 8920644
methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate
CID 165352732
(2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid
CID 68781640
methyl 2-[5-[[4-(2-chlorophenoxy)phenyl]carbamoyl]-2-methoxyphenoxy]acetate
CID 55772777
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
CID 17260046

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate (CID 57130868) is methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate is COC(=O)COc1ccccc1Oc1cc(Oc2ccccc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate?
The InChIKey is MCNJQZWIVWFCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO7/c1-27-21(24)13-28-18-8-4-5-9-19(18)30-20-12-14(10-11-16(20)23(25)26)29-17-7-3-2-6-15(17)22/h2-12H,13H2,1H3.
What are the key properties of methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate?
methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate has a molecular weight of 429.81 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate is sourced from PubChem (CID 57130868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).