9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

C27H24Br2FNO3 — CID 126055958

IUPAC9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)C2=C1CCCC2=O
InChIInChI=1S/C27H24Br2FNO3/c1-31-20-4-2-6-22(32)25(20)24(26-21(31)5-3-7-23(26)33)16-12-18(28)27(19(29)13-16)34-14-15-8-10-17(30)11-9-15/h8-13,24H,2-7,14H2,1H3
InChIKeyWGWVVPMEAVQEID-UHFFFAOYSA-N
MW589.30 g/mol
LogP6.97
Rot. Bonds4

About 9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 126055958) has the molecular formula C27H24Br2FNO3 and a molecular weight of 589.30 g/mol. Its IUPAC name is 9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
PubChem CID126055958
Molecular FormulaC27H24Br2FNO3
Molecular Weight589.30 g/mol
Exact Mass587.01
IUPAC Name9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)C2=C1CCCC2=O
InChIInChI=1S/C27H24Br2FNO3/c1-31-20-4-2-6-22(32)25(20)24(26-21(31)5-3-7-23(26)33)16-12-18(28)27(19(29)13-16)34-14-15-8-10-17(30)11-9-15/h8-13,24H,2-7,14H2,1H3
InChIKeyWGWVVPMEAVQEID-UHFFFAOYSA-N
XLogP6.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.30
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126060330
9-[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126049150
(4S)-2-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126140578
9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126050717
4-[[2-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
CID 126083804
methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126129785
9-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126051363
2-[9-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764429
3-[9-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126073397
[2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126049061
3-[9-[4-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126075981
4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
CID 126077593

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 126055958) is 9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is CN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)C2=C1CCCC2=O.
What is the InChIKey of 9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The InChIKey is WGWVVPMEAVQEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Br2FNO3/c1-31-20-4-2-6-22(32)25(20)24(26-21(31)5-3-7-23(26)33)16-12-18(28)27(19(29)13-16)34-14-15-8-10-17(30)11-9-15/h8-13,24H,2-7,14H2,1H3.
What are the key properties of 9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 589.30 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 126055958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).