7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one

C27H28ClF3N2O2 — CID 536414

IUPAC7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one
SMILESCCCCCCC/N=C1\CC(c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O
InChIInChI=1S/C27H28ClF3N2O2/c1-2-3-4-5-6-13-32-22-14-18(17-7-9-19(10-8-17)27(29,30)31)15-24-25(22)26(34)21-16-20(28)11-12-23(21)33(24)35/h7-12,16,18,35H,2-6,13-15H2,1H3/b32-22+
InChIKeyYFHBPESNDAPUOK-WEMUVCOSSA-N
MW504.98 g/mol
LogP7.40
Rot. Bonds7

About 7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one

7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one (PubChem CID 536414) has the molecular formula C27H28ClF3N2O2 and a molecular weight of 504.98 g/mol. Its IUPAC name is 7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one.

Molecular Properties

Compound Name7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one
PubChem CID536414
Molecular FormulaC27H28ClF3N2O2
Molecular Weight504.98 g/mol
Exact Mass504.18
IUPAC Name7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one
SMILESCCCCCCC/N=C1\CC(c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O
InChIInChI=1S/C27H28ClF3N2O2/c1-2-3-4-5-6-13-32-22-14-18(17-7-9-19(10-8-17)27(29,30)31)15-24-25(22)26(34)21-16-20(28)11-12-23(21)33(24)35/h7-12,16,18,35H,2-6,13-15H2,1H3/b32-22+
InChIKeyYFHBPESNDAPUOK-WEMUVCOSSA-N
XLogP7.40
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.98
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one?
The IUPAC name of 7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one (CID 536414) is 7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one.
What is the SMILES notation for 7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one?
The canonical SMILES for 7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one is CCCCCCC/N=C1\CC(c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O.
What is the InChIKey of 7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one?
The InChIKey is YFHBPESNDAPUOK-WEMUVCOSSA-N. The full InChI is InChI=1S/C27H28ClF3N2O2/c1-2-3-4-5-6-13-32-22-14-18(17-7-9-19(10-8-17)27(29,30)31)15-24-25(22)26(34)21-16-20(28)11-12-23(21)33(24)35/h7-12,16,18,35H,2-6,13-15H2,1H3/b32-22+.
What are the key properties of 7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one?
7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one has a molecular weight of 504.98 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-heptylimino-10-hydroxy-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-acridin-9-one is sourced from PubChem (CID 536414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).