[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate

C18H13NO5S — CID 5026526

IUPAC[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
SMILESO=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1cccs1
InChIInChI=1S/C18H13NO5S/c20-18(17-5-2-10-25-17)23-12-13-3-1-4-16(11-13)24-15-8-6-14(7-9-15)19(21)22/h1-11H,12H2
InChIKeyQBFOCLXFSMYCEH-UHFFFAOYSA-N
MW355.37 g/mol
LogP4.81
Rot. Bonds6

About [3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate

[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate (PubChem CID 5026526) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
PubChem CID5026526
Molecular FormulaC18H13NO5S
Molecular Weight355.37 g/mol
Exact Mass355.05
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
SMILESO=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1cccs1
InChIInChI=1S/C18H13NO5S/c20-18(17-5-2-10-25-17)23-12-13-3-1-4-16(11-13)24-15-8-6-14(7-9-15)19(21)22/h1-11H,12H2
InChIKeyQBFOCLXFSMYCEH-UHFFFAOYSA-N
XLogP4.81
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 54.81
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'}

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Related Compounds

[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[3-(4-nitrophenoxy)phenyl]methyl 2-(propanoylamino)acetate
CID 5027418
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
[3-(4-nitrophenoxy)phenyl]methyl 2-anilinobenzoate
CID 126187083
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
CID 126182645
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545
(3-aminophenyl)methyl thiophene-2-carboxylate
CID 175305802
[3-(4-nitrophenoxy)phenyl]methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 3928955

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate (CID 5026526) is [3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate is O=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1cccs1.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate?
The InChIKey is QBFOCLXFSMYCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5S/c20-18(17-5-2-10-25-17)23-12-13-3-1-4-16(11-13)24-15-8-6-14(7-9-15)19(21)22/h1-11H,12H2.
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate?
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate has a molecular weight of 355.37 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate is sourced from PubChem (CID 5026526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).