4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one

C24H21NO7 — CID 91298838

IUPAC4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)c(C(CN=O)c3c(O)c4cc(C)c(C)cc4oc3=O)c(O)c2cc1C
InChIInChI=1S/C24H21NO7/c1-10-5-14-17(7-12(10)3)31-23(28)19(21(14)26)16(9-25-30)20-22(27)15-6-11(2)13(4)8-18(15)32-24(20)29/h5-8,16,26-27H,9H2,1-4H3
InChIKeyDDUUHHMRBQSJOE-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.44
Rot. Bonds4

About 4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one

4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one (PubChem CID 91298838) has the molecular formula C24H21NO7 and a molecular weight of 435.43 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one
PubChem CID91298838
Molecular FormulaC24H21NO7
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)c(C(CN=O)c3c(O)c4cc(C)c(C)cc4oc3=O)c(O)c2cc1C
InChIInChI=1S/C24H21NO7/c1-10-5-14-17(7-12(10)3)31-23(28)19(21(14)26)16(9-25-30)20-22(27)15-6-11(2)13(4)8-18(15)32-24(20)29/h5-8,16,26-27H,9H2,1-4H3
InChIKeyDDUUHHMRBQSJOE-UHFFFAOYSA-N
XLogP4.44
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)methyl]-6,7-dimethylchromen-2-one
CID 54736430
3,4,7-trihydroxy-6-methylchromen-2-one
CID 156582420
3-[(4-chlorophenyl)diazenyl]-4-hydroxy-6,7-dimethylchromen-2-one
CID 137098680
4,6-dihydroxy-3,7-dimethylchromen-2-one
CID 102497049
4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one
CID 54736423
1-(3-hydroxy-5,6-dimethyl-1-benzofuran-2-yl)ethanone
CID 90143254
4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one
CID 54702817
7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54690017
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate
CID 59746837
2,3-dimethyl-[1]benzofuro[3,2-c]chromen-6-one
CID 102369758
6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
CID 54678108

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one (CID 91298838) is 4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)c(C(CN=O)c3c(O)c4cc(C)c(C)cc4oc3=O)c(O)c2cc1C.
What is the InChIKey of 4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one?
The InChIKey is DDUUHHMRBQSJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO7/c1-10-5-14-17(7-12(10)3)31-23(28)19(21(14)26)16(9-25-30)20-22(27)15-6-11(2)13(4)8-18(15)32-24(20)29/h5-8,16,26-27H,9H2,1-4H3.
What are the key properties of 4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one?
4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one has a molecular weight of 435.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(4-hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-2-nitrosoethyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 91298838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).