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

C25H30BrNO4 — CID 15994086

IUPAC9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCCCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C25H30BrNO4/c1-4-12-31-25-16(26)13-15(14-21(25)30-3)22-23-17(8-6-10-19(23)28)27(5-2)18-9-7-11-20(29)24(18)22/h13-14,22H,4-12H2,1-3H3
InChIKeyYFJUHRWZDAXCKI-UHFFFAOYSA-N
MW488.42 g/mol
LogP5.68
Rot. Bonds6

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

9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 15994086) has the molecular formula C25H30BrNO4 and a molecular weight of 488.42 g/mol. Its IUPAC name is 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
PubChem CID15994086
Molecular FormulaC25H30BrNO4
Molecular Weight488.42 g/mol
Exact Mass487.14
IUPAC Name9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCCCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C25H30BrNO4/c1-4-12-31-25-16(26)13-15(14-21(25)30-3)22-23-17(8-6-10-19(23)28)27(5-2)18-9-7-11-20(29)24(18)22/h13-14,22H,4-12H2,1-3H3
InChIKeyYFJUHRWZDAXCKI-UHFFFAOYSA-N
XLogP5.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 55.68
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-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 15994086) is 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-ethyl-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-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is CCCOc1c(Br)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC.
What is the InChIKey of 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The InChIKey is YFJUHRWZDAXCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrNO4/c1-4-12-31-25-16(26)13-15(14-21(25)30-3)22-23-17(8-6-10-19(23)28)27(5-2)18-9-7-11-20(29)24(18)22/h13-14,22H,4-12H2,1-3H3.
What are the key properties of 9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
9-(3-bromo-5-methoxy-4-propoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 488.42 g/mol, XLogP of 5.68, 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-methoxy-4-propoxyphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 15994086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).