[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate

C23H15NO6S — CID 2221394

IUPAC[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate
SMILESO=C(OCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H15NO6S/c25-22(20-13-16-3-1-2-4-21(16)30-23(20)26)29-14-15-5-9-18(10-6-15)31-19-11-7-17(8-12-19)24(27)28/h1-13H,14H2
InChIKeyISPPRIANVZGYSY-UHFFFAOYSA-N
MW433.44 g/mol
LogP5.21
Rot. Bonds6

About [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate

[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate (PubChem CID 2221394) has the molecular formula C23H15NO6S and a molecular weight of 433.44 g/mol. Its IUPAC name is [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate
PubChem CID2221394
Molecular FormulaC23H15NO6S
Molecular Weight433.44 g/mol
Exact Mass433.06
IUPAC Name[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate
SMILESO=C(OCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C23H15NO6S/c25-22(20-13-16-3-1-2-4-21(16)30-23(20)26)29-14-15-5-9-18(10-6-15)31-19-11-7-17(8-12-19)24(27)28/h1-13H,14H2
InChIKeyISPPRIANVZGYSY-UHFFFAOYSA-N
XLogP5.21
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
N-[4-(4-nitrophenyl)sulfanylphenyl]-1-benzofuran-2-carboxamide
CID 17296716
(5-methoxycarbonylfuran-2-yl)methyl 2-oxochromene-3-carboxylate
CID 8707757
(3-fluorophenyl)methyl 2-oxochromene-3-carboxylate
CID 1264340
[4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate
CID 126182739
ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556
benzyl 7-hydroxy-2-oxochromene-3-carboxylate
CID 101425420
benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405
(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 958589
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate?
The IUPAC name of [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate (CID 2221394) is [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate.
What is the SMILES notation for [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate?
The canonical SMILES for [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate is O=C(OCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate?
The InChIKey is ISPPRIANVZGYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO6S/c25-22(20-13-16-3-1-2-4-21(16)30-23(20)26)29-14-15-5-9-18(10-6-15)31-19-11-7-17(8-12-19)24(27)28/h1-13H,14H2.
What are the key properties of [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate?
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate has a molecular weight of 433.44 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2221394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).