9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

C25H28BrNO4 — CID 2055776

IUPAC9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESC=CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C25H28BrNO4/c1-4-12-31-25-16(26)13-15(14-21(25)30-5-2)22-23-17(8-6-10-19(23)28)27(3)18-9-7-11-20(29)24(18)22/h4,13-14,22H,1,5-12H2,2-3H3
InChIKeyZWBYTNOGSNZJMX-UHFFFAOYSA-N
MW486.41 g/mol
LogP5.46
Rot. Bonds6

About 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 2055776) has the molecular formula C25H28BrNO4 and a molecular weight of 486.41 g/mol. Its IUPAC name is 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
PubChem CID2055776
Molecular FormulaC25H28BrNO4
Molecular Weight486.41 g/mol
Exact Mass485.12
IUPAC Name9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESC=CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C25H28BrNO4/c1-4-12-31-25-16(26)13-15(14-21(25)30-5-2)22-23-17(8-6-10-19(23)28)27(3)18-9-7-11-20(29)24(18)22/h4,13-14,22H,1,5-12H2,2-3H3
InChIKeyZWBYTNOGSNZJMX-UHFFFAOYSA-N
XLogP5.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CID 1001688
[9-(3-bromo-4-methoxyphenyl)-1,8-dioxo-2,3,4,5,6,7,8,9-octahydroacridin-10(1H)-yl]acetic acid
CID 1150218
9-(3,4-Dimethoxy-phenyl)-3,3,6,6,10-pentamethyl-3,4,6,7,9,10-hexahydro-2H,5H-acridine-1,8-dione
CID 1341111
dimethyl 4-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 1531863
9-(3-ethoxy-4-methoxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CID 1738441
Pentyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2847463
Butyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2848293
2-Methylpropyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2863362
9-(3-Bromo-4-phenylmethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2921293
Ethyl 4-(3-bromo-4-methoxyphenyl)-2-ethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3098611
Ethyl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3132468
Propan-2-yl 4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3132470

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 2055776) is 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is C=CCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC.
What is the InChIKey of 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The InChIKey is ZWBYTNOGSNZJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrNO4/c1-4-12-31-25-16(26)13-15(14-21(25)30-5-2)22-23-17(8-6-10-19(23)28)27(3)18-9-7-11-20(29)24(18)22/h4,13-14,22H,1,5-12H2,2-3H3.
What are the key properties of 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 486.41 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 2055776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).