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

C24H28BrNO4 — CID 2293527

IUPAC9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCCCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C24H28BrNO4/c1-4-11-30-24-15(25)12-14(13-20(24)29-3)21-22-16(7-5-9-18(22)27)26(2)17-8-6-10-19(28)23(17)21/h12-13,21H,4-11H2,1-3H3
InChIKeyKIKNRBFTPFJXDG-UHFFFAOYSA-N
MW474.40 g/mol
LogP5.29
Rot. Bonds5

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

9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 2293527) has the molecular formula C24H28BrNO4 and a molecular weight of 474.40 g/mol. Its IUPAC name is 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
PubChem CID2293527
Molecular FormulaC24H28BrNO4
Molecular Weight474.40 g/mol
Exact Mass473.12
IUPAC Name9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCCCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C24H28BrNO4/c1-4-11-30-24-15(25)12-14(13-20(24)29-3)21-22-16(7-5-9-18(22)27)26(2)17-8-6-10-19(28)23(17)21/h12-13,21H,4-11H2,1-3H3
InChIKeyKIKNRBFTPFJXDG-UHFFFAOYSA-N
XLogP5.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 2293527) is 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is CCCOc1c(Br)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC.
What is the InChIKey of 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The InChIKey is KIKNRBFTPFJXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO4/c1-4-11-30-24-15(25)12-14(13-20(24)29-3)21-22-16(7-5-9-18(22)27)26(2)17-8-6-10-19(28)23(17)21/h12-13,21H,4-11H2,1-3H3.
What are the key properties of 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 474.40 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 2293527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).