3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one

C141H91N5O24S2 — CID 161342797

IUPAC3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one
SMILESCC(=O)c1cc2ccccc2oc1=O.CCC(=O)Oc1cc2ccccc2oc1=O.Cc1cc(=O)oc2cc(O)c3ccccc3c12.Cc1ccc2nc(-c3cc4ccccc4oc3=O)sc2c1.O=C(c1ccccc1)c1cc2ccccc2oc1=O.O=c1ccc2c(ccc3ccccc32)o1.O=c1oc2ccccc2cc1-c1nc2c(ccc3ccccc32)s1.O=c1oc2ccccc2cc1-c1nc2cc(-c3ccccc3)ccc2o1.O=c1oc2ccccc2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H13NO3.C20H11NO2S.C17H11NO2S.C16H10N2O2.C16H10O3.C14H10O3.C13H8O2.C12H10O4.C11H8O3/c24-22-17(12-16-8-4-5-9-19(16)26-22)21-23-18-13-15(10-11-20(18)25-21)14-6-2-1-3-7-14;22-20-15(11-13-6-2-4-8-16(13)23-20)19-21-18-14-7-3-1-5-12(14)9-10-17(18)24-19;1-10-6-7-13-15(8-10)21-16(18-13)12-9-11-4-2-3-5-14(11)20-17(12)19;19-16-11(9-10-5-1-4-8-14(10)20-16)15-17-12-6-2-3-7-13(12)18-15;17-15(11-6-2-1-3-7-11)13-10-12-8-4-5-9-14(12)19-16(13)18;1-8-6-13(16)17-12-7-11(15)9-4-2-3-5-10(9)14(8)12;14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13;1-2-11(13)15-10-7-8-5-3-4-6-9(8)16-12(10)14;1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h1-13H;1-11H;2-9H,1H3;1-9H,(H,17,18);1-10H;2-7,15H,1H3;1-8H;3-7H,2H2,1H3;2-6H,1H3
InChIKeyVMWXVGSOJHNGRP-UHFFFAOYSA-N
MW2303.42 g/mol
LogP31.24
Rot. Bonds10

About 3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one

3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one (PubChem CID 161342797) has the molecular formula C141H91N5O24S2 and a molecular weight of 2303.42 g/mol. Its IUPAC name is 3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one
PubChem CID161342797
Molecular FormulaC141H91N5O24S2
Molecular Weight2303.42 g/mol
Exact Mass2301.55
IUPAC Name3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one
SMILESCC(=O)c1cc2ccccc2oc1=O.CCC(=O)Oc1cc2ccccc2oc1=O.Cc1cc(=O)oc2cc(O)c3ccccc3c12.Cc1ccc2nc(-c3cc4ccccc4oc3=O)sc2c1.O=C(c1ccccc1)c1cc2ccccc2oc1=O.O=c1ccc2c(ccc3ccccc32)o1.O=c1oc2ccccc2cc1-c1nc2c(ccc3ccccc32)s1.O=c1oc2ccccc2cc1-c1nc2cc(-c3ccccc3)ccc2o1.O=c1oc2ccccc2cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C22H13NO3.C20H11NO2S.C17H11NO2S.C16H10N2O2.C16H10O3.C14H10O3.C13H8O2.C12H10O4.C11H8O3/c24-22-17(12-16-8-4-5-9-19(16)26-22)21-23-18-13-15(10-11-20(18)25-21)14-6-2-1-3-7-14;22-20-15(11-13-6-2-4-8-16(13)23-20)19-21-18-14-7-3-1-5-12(14)9-10-17(18)24-19;1-10-6-7-13-15(8-10)21-16(18-13)12-9-11-4-2-3-5-14(11)20-17(12)19;19-16-11(9-10-5-1-4-8-14(10)20-16)15-17-12-6-2-3-7-13(12)18-15;17-15(11-6-2-1-3-7-11)13-10-12-8-4-5-9-14(12)19-16(13)18;1-8-6-13(16)17-12-7-11(15)9-4-2-3-5-10(9)14(8)12;14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13;1-2-11(13)15-10-7-8-5-3-4-6-9(8)16-12(10)14;1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h1-13H;1-11H;2-9H,1H3;1-9H,(H,17,18);1-10H;2-7,15H,1H3;1-8H;3-7H,2H2,1H3;2-6H,1H3
InChIKeyVMWXVGSOJHNGRP-UHFFFAOYSA-N
XLogP31.24
TPSA433.05 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds10
Heavy Atoms172
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002303.42
LogP ≤ 531.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one?
The IUPAC name of 3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one (CID 161342797) is 3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one.
What is the SMILES notation for 3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one?
The canonical SMILES for 3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one is CC(=O)c1cc2ccccc2oc1=O.CCC(=O)Oc1cc2ccccc2oc1=O.Cc1cc(=O)oc2cc(O)c3ccccc3c12.Cc1ccc2nc(-c3cc4ccccc4oc3=O)sc2c1.O=C(c1ccccc1)c1cc2ccccc2oc1=O.O=c1ccc2c(ccc3ccccc32)o1.O=c1oc2ccccc2cc1-c1nc2c(ccc3ccccc32)s1.O=c1oc2ccccc2cc1-c1nc2cc(-c3ccccc3)ccc2o1.O=c1oc2ccccc2cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one?
The InChIKey is VMWXVGSOJHNGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO3.C20H11NO2S.C17H11NO2S.C16H10N2O2.C16H10O3.C14H10O3.C13H8O2.C12H10O4.C11H8O3/c24-22-17(12-16-8-4-5-9-19(16)26-22)21-23-18-13-15(10-11-20(18)25-21)14-6-2-1-3-7-14;22-20-15(11-13-6-2-4-8-16(13)23-20)19-21-18-14-7-3-1-5-12(14)9-10-17(18)24-19;1-10-6-7-13-15(8-10)21-16(18-13)12-9-11-4-2-3-5-14(11)20-17(12)19;19-16-11(9-10-5-1-4-8-14(10)20-16)15-17-12-6-2-3-7-13(12)18-15;17-15(11-6-2-1-3-7-11)13-10-12-8-4-5-9-14(12)19-16(13)18;1-8-6-13(16)17-12-7-11(15)9-4-2-3-5-10(9)14(8)12;14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13;1-2-11(13)15-10-7-8-5-3-4-6-9(8)16-12(10)14;1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h1-13H;1-11H;2-9H,1H3;1-9H,(H,17,18);1-10H;2-7,15H,1H3;1-8H;3-7H,2H2,1H3;2-6H,1H3.
What are the key properties of 3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one?
3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one has a molecular weight of 2303.42 g/mol, XLogP of 31.24, 10 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one is sourced from PubChem (CID 161342797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).