5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one

C25H29N3O7 — CID 141195492

IUPAC5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one
SMILESCOc1c(OCCCCN2CCN(C)CC2)cc(O)c2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)oc12
InChIInChI=1S/C25H29N3O7/c1-26-10-12-27(13-11-26)9-3-4-14-34-22-16-20(30)23-19(29)15-21(35-25(23)24(22)33-2)17-5-7-18(8-6-17)28(31)32/h5-8,15-16,30H,3-4,9-14H2,1-2H3
InChIKeyRKMYWYJESKMDTI-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.49
Rot. Bonds9

About 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one

5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one (PubChem CID 141195492) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one
PubChem CID141195492
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one
SMILESCOc1c(OCCCCN2CCN(C)CC2)cc(O)c2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)oc12
InChIInChI=1S/C25H29N3O7/c1-26-10-12-27(13-11-26)9-3-4-14-34-22-16-20(30)23-19(29)15-21(35-25(23)24(22)33-2)17-5-7-18(8-6-17)28(31)32/h5-8,15-16,30H,3-4,9-14H2,1-2H3
InChIKeyRKMYWYJESKMDTI-UHFFFAOYSA-N
XLogP3.49
TPSA118.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one?
The IUPAC name of 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one (CID 141195492) is 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one.
What is the SMILES notation for 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one?
The canonical SMILES for 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one is COc1c(OCCCCN2CCN(C)CC2)cc(O)c2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)oc12.
What is the InChIKey of 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one?
The InChIKey is RKMYWYJESKMDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-26-10-12-27(13-11-26)9-3-4-14-34-22-16-20(30)23-19(29)15-21(35-25(23)24(22)33-2)17-5-7-18(8-6-17)28(31)32/h5-8,15-16,30H,3-4,9-14H2,1-2H3.
What are the key properties of 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one?
5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one has a molecular weight of 483.52 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-(4-nitrophenyl)chromen-4-one is sourced from PubChem (CID 141195492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).