5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate

C26H23Cl2NO12 — CID 160629050

IUPAC5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate
SMILESCOC(=O)c1ccc(Oc2cc(Cl)ccc2OC)o1.COC(=O)c1ccc([N+](=O)[O-])o1.COc1ccc(Cl)cc1O
InChIInChI=1S/C13H11ClO5.C7H7ClO2.C6H5NO5/c1-16-9-4-3-8(14)7-11(9)19-12-6-5-10(18-12)13(15)17-2;1-10-7-3-2-5(8)4-6(7)9;1-11-6(8)4-2-3-5(12-4)7(9)10/h3-7H,1-2H3;2-4,9H,1H3;2-3H,1H3
InChIKeyRHRNEMOHLDSKTL-UHFFFAOYSA-N
MW612.37 g/mol
LogP6.55
Rot. Bonds7

About 5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate

5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate (PubChem CID 160629050) has the molecular formula C26H23Cl2NO12 and a molecular weight of 612.37 g/mol. Its IUPAC name is 5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate
PubChem CID160629050
Molecular FormulaC26H23Cl2NO12
Molecular Weight612.37 g/mol
Exact Mass611.06
IUPAC Name5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate
SMILESCOC(=O)c1ccc(Oc2cc(Cl)ccc2OC)o1.COC(=O)c1ccc([N+](=O)[O-])o1.COc1ccc(Cl)cc1O
InChIInChI=1S/C13H11ClO5.C7H7ClO2.C6H5NO5/c1-16-9-4-3-8(14)7-11(9)19-12-6-5-10(18-12)13(15)17-2;1-10-7-3-2-5(8)4-6(7)9;1-11-6(8)4-2-3-5(12-4)7(9)10/h3-7H,1-2H3;2-4,9H,1H3;2-3H,1H3
InChIKeyRHRNEMOHLDSKTL-UHFFFAOYSA-N
XLogP6.55
TPSA169.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.37
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate?
The IUPAC name of 5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate (CID 160629050) is 5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate.
What is the SMILES notation for 5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate?
The canonical SMILES for 5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate is COC(=O)c1ccc(Oc2cc(Cl)ccc2OC)o1.COC(=O)c1ccc([N+](=O)[O-])o1.COc1ccc(Cl)cc1O.
What is the InChIKey of 5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate?
The InChIKey is RHRNEMOHLDSKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO5.C7H7ClO2.C6H5NO5/c1-16-9-4-3-8(14)7-11(9)19-12-6-5-10(18-12)13(15)17-2;1-10-7-3-2-5(8)4-6(7)9;1-11-6(8)4-2-3-5(12-4)7(9)10/h3-7H,1-2H3;2-4,9H,1H3;2-3H,1H3.
What are the key properties of 5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate?
5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate has a molecular weight of 612.37 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxyphenol;methyl 5-(5-chloro-2-methoxyphenoxy)furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 160629050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).