6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide

C26H23F3N2O5 — CID 164623697

IUPAC6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc3c(OCc4ccc(C(F)(F)F)cc4)ccc(c23)C1=O)NO
InChIInChI=1S/C26H23F3N2O5/c27-26(28,29)17-10-8-16(9-11-17)15-36-21-13-12-20-23-18(21)5-4-6-19(23)24(33)31(25(20)34)14-3-1-2-7-22(32)30-35/h4-6,8-13,35H,1-3,7,14-15H2,(H,30,32)
InChIKeyBGNXNEWULAUBJY-UHFFFAOYSA-N
MW500.47 g/mol
LogP5.10
Rot. Bonds9

About 6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide

6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide (PubChem CID 164623697) has the molecular formula C26H23F3N2O5 and a molecular weight of 500.47 g/mol. Its IUPAC name is 6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide
PubChem CID164623697
Molecular FormulaC26H23F3N2O5
Molecular Weight500.47 g/mol
Exact Mass500.16
IUPAC Name6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc3c(OCc4ccc(C(F)(F)F)cc4)ccc(c23)C1=O)NO
InChIInChI=1S/C26H23F3N2O5/c27-26(28,29)17-10-8-16(9-11-17)15-36-21-13-12-20-23-18(21)5-4-6-19(23)24(33)31(25(20)34)14-3-1-2-7-22(32)30-35/h4-6,8-13,35H,1-3,7,14-15H2,(H,30,32)
InChIKeyBGNXNEWULAUBJY-UHFFFAOYSA-N
XLogP5.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide?
The IUPAC name of 6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide (CID 164623697) is 6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide?
The canonical SMILES for 6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide is O=C(CCCCCN1C(=O)c2cccc3c(OCc4ccc(C(F)(F)F)cc4)ccc(c23)C1=O)NO.
What is the InChIKey of 6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide?
The InChIKey is BGNXNEWULAUBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5/c27-26(28,29)17-10-8-16(9-11-17)15-36-21-13-12-20-23-18(21)5-4-6-19(23)24(33)31(25(20)34)14-3-1-2-7-22(32)30-35/h4-6,8-13,35H,1-3,7,14-15H2,(H,30,32).
What are the key properties of 6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide?
6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide has a molecular weight of 500.47 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 164623697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).