4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one

C20H17NO6 — CID 54702817

IUPAC4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one
SMILESC=C(C)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C20H17NO6/c1-11(2)9-16(12-3-5-13(6-4-12)21(25)26)18-19(23)15-8-7-14(22)10-17(15)27-20(18)24/h3-8,10,16,22-23H,1,9H2,2H3
InChIKeyIGJVOMDZXKIHFI-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.21
Rot. Bonds5

About 4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one

4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one (PubChem CID 54702817) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one.

Molecular Properties

Compound Name4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one
PubChem CID54702817
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one
SMILESC=C(C)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C20H17NO6/c1-11(2)9-16(12-3-5-13(6-4-12)21(25)26)18-19(23)15-8-7-14(22)10-17(15)27-20(18)24/h3-8,10,16,22-23H,1,9H2,2H3
InChIKeyIGJVOMDZXKIHFI-UHFFFAOYSA-N
XLogP4.21
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid
CID 90195954
lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)
CID 11983133
3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one
CID 54738681
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one
CID 141484113
3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one
CID 54747194
3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one
CID 54720338
[3-[(1R)-1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate
CID 6976816
8-hydroxy-3-nitro-[1]benzofuro[3,2-c]chromen-6-one
CID 169315990
7-fluoro-4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54690017
7-hydroxy-3,4-dinitrochromen-2-one
CID 87998789
4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one
CID 6962153
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412

Frequently Asked Questions

What is the IUPAC name of 4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one?
The IUPAC name of 4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one (CID 54702817) is 4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one.
What is the SMILES notation for 4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one?
The canonical SMILES for 4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one is C=C(C)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccc(O)cc2oc1=O.
What is the InChIKey of 4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one?
The InChIKey is IGJVOMDZXKIHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-11(2)9-16(12-3-5-13(6-4-12)21(25)26)18-19(23)15-8-7-14(22)10-17(15)27-20(18)24/h3-8,10,16,22-23H,1,9H2,2H3.
What are the key properties of 4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one?
4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one has a molecular weight of 367.36 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-3-[3-methyl-1-(4-nitrophenyl)but-3-enyl]chromen-2-one is sourced from PubChem (CID 54702817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).