8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one

C27H25F3N2O4 — CID 5450758

IUPAC8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
SMILESCCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc23)CC1
InChIInChI=1S/C27H25F3N2O4/c1-2-31-11-13-32(14-12-31)16-21-22(33)10-9-20-23(34)25(26(27(28,29)30)36-24(20)21)35-19-8-7-17-5-3-4-6-18(17)15-19/h3-10,15,33H,2,11-14,16H2,1H3
InChIKeySKWPCHZOIFTJHT-UHFFFAOYSA-N
MW498.50 g/mol
LogP5.60
Rot. Bonds5

About 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one

8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 5450758) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
PubChem CID5450758
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Name8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
SMILESCCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc23)CC1
InChIInChI=1S/C27H25F3N2O4/c1-2-31-11-13-32(14-12-31)16-21-22(33)10-9-20-23(34)25(26(27(28,29)30)36-24(20)21)35-19-8-7-17-5-3-4-6-18(17)15-19/h3-10,15,33H,2,11-14,16H2,1H3
InChIKeySKWPCHZOIFTJHT-UHFFFAOYSA-N
XLogP5.60
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one (CID 5450758) is 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one is CCN1CCN(Cc2c(O)ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc23)CC1.
What is the InChIKey of 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is SKWPCHZOIFTJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c1-2-31-11-13-32(14-12-31)16-21-22(33)10-9-20-23(34)25(26(27(28,29)30)36-24(20)21)35-19-8-7-17-5-3-4-6-18(17)15-19/h3-10,15,33H,2,11-14,16H2,1H3.
What are the key properties of 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one?
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 498.50 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5450758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).