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

C26H29F3N2O5 — CID 72714780

IUPAC5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESCOc1c(OCCCCN2CCN(C)CC2)cc(O)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc12
InChIInChI=1S/C26H29F3N2O5/c1-30-10-12-31(13-11-30)9-3-4-14-35-22-16-20(33)23-19(32)15-21(36-25(23)24(22)34-2)17-5-7-18(8-6-17)26(27,28)29/h5-8,15-16,33H,3-4,9-14H2,1-2H3
InChIKeyMAGPJQPAUUDKLT-UHFFFAOYSA-N
MW506.52 g/mol
LogP4.60
Rot. Bonds8

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

5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-[4-(trifluoromethyl)phenyl]chromen-4-one (PubChem CID 72714780) has the molecular formula C26H29F3N2O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-[4-(trifluoromethyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-[4-(trifluoromethyl)phenyl]chromen-4-one
PubChem CID72714780
Molecular FormulaC26H29F3N2O5
Molecular Weight506.52 g/mol
Exact Mass506.20
IUPAC Name5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESCOc1c(OCCCCN2CCN(C)CC2)cc(O)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc12
InChIInChI=1S/C26H29F3N2O5/c1-30-10-12-31(13-11-30)9-3-4-14-35-22-16-20(33)23-19(32)15-21(36-25(23)24(22)34-2)17-5-7-18(8-6-17)26(27,28)29/h5-8,15-16,33H,3-4,9-14H2,1-2H3
InChIKeyMAGPJQPAUUDKLT-UHFFFAOYSA-N
XLogP4.60
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(trifluoromethyl)phenyl]chromen-4-one?
The IUPAC name of 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-[4-(trifluoromethyl)phenyl]chromen-4-one (CID 72714780) is 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-[4-(trifluoromethyl)phenyl]chromen-4-one.
What is the SMILES notation for 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The canonical SMILES for 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-[4-(trifluoromethyl)phenyl]chromen-4-one is COc1c(OCCCCN2CCN(C)CC2)cc(O)c2c(=O)cc(-c3ccc(C(F)(F)F)cc3)oc12.
What is the InChIKey of 5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The InChIKey is MAGPJQPAUUDKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O5/c1-30-10-12-31(13-11-30)9-3-4-14-35-22-16-20(33)23-19(32)15-21(36-25(23)24(22)34-2)17-5-7-18(8-6-17)26(27,28)29/h5-8,15-16,33H,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-(trifluoromethyl)phenyl]chromen-4-one?
5-hydroxy-8-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]-2-[4-(trifluoromethyl)phenyl]chromen-4-one has a molecular weight of 506.52 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(trifluoromethyl)phenyl]chromen-4-one is sourced from PubChem (CID 72714780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).