methyl 4-(3-chloro-4-nitrophenoxy)benzoate

C14H10ClNO5 — CID 174330621

IUPACmethyl 4-(3-chloro-4-nitrophenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C14H10ClNO5/c1-20-14(17)9-2-4-10(5-3-9)21-11-6-7-13(16(18)19)12(15)8-11/h2-8H,1H3
InChIKeyDQXMNGRSZGQUTA-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.83
Rot. Bonds4

About methyl 4-(3-chloro-4-nitrophenoxy)benzoate

methyl 4-(3-chloro-4-nitrophenoxy)benzoate (PubChem CID 174330621) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-nitrophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-nitrophenoxy)benzoate
PubChem CID174330621
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Namemethyl 4-(3-chloro-4-nitrophenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)cc1
InChIInChI=1S/C14H10ClNO5/c1-20-14(17)9-2-4-10(5-3-9)21-11-6-7-13(16(18)19)12(15)8-11/h2-8H,1H3
InChIKeyDQXMNGRSZGQUTA-UHFFFAOYSA-N
XLogP3.83
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.83
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'}

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Related Compounds

methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
methyl 6-(3-chloro-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66458482
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate
CID 66277880
2-(3-chloro-4-nitrophenoxy)-4,6-dimethoxy-1,3,5-triazine
CID 4649042
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
4-(3-chloro-4-nitrophenoxy)-2-methoxycarbonyl-1-(4-methyl-N-sulfinoanilino)benzene
CID 68671944
4-(3-chloro-4-nitrophenoxy)pyridine-2-carboxylic acid
CID 62111596
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate
CID 11060294
2-(3-chloro-4-nitroanilino)-1-(4-methoxyphenyl)ethanone
CID 110823671
methyl 3,5-dinitro-4-phenoxybenzoate
CID 54552579

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-nitrophenoxy)benzoate?
The IUPAC name of methyl 4-(3-chloro-4-nitrophenoxy)benzoate (CID 174330621) is methyl 4-(3-chloro-4-nitrophenoxy)benzoate.
What is the SMILES notation for methyl 4-(3-chloro-4-nitrophenoxy)benzoate?
The canonical SMILES for methyl 4-(3-chloro-4-nitrophenoxy)benzoate is COC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)cc1.
What is the InChIKey of methyl 4-(3-chloro-4-nitrophenoxy)benzoate?
The InChIKey is DQXMNGRSZGQUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c1-20-14(17)9-2-4-10(5-3-9)21-11-6-7-13(16(18)19)12(15)8-11/h2-8H,1H3.
What are the key properties of methyl 4-(3-chloro-4-nitrophenoxy)benzoate?
methyl 4-(3-chloro-4-nitrophenoxy)benzoate has a molecular weight of 307.69 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-nitrophenoxy)benzoate is sourced from PubChem (CID 174330621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).