9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

C27H26ClNO4 — CID 2215546

IUPAC9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCOc1cc(C2C3=C(CCCC3=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)c(Cl)cc1O
InChIInChI=1S/C27H26ClNO4/c1-15-6-3-7-16(12-15)29-19-8-4-10-21(30)26(19)25(27-20(29)9-5-11-22(27)31)17-13-24(33-2)23(32)14-18(17)28/h3,6-7,12-14,25,32H,4-5,8-11H2,1-2H3
InChIKeyJIYLEBQSUNDNTQ-UHFFFAOYSA-N
MW463.96 g/mol
LogP5.98
Rot. Bonds3

About 9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione

9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (PubChem CID 2215546) has the molecular formula C27H26ClNO4 and a molecular weight of 463.96 g/mol. Its IUPAC name is 9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.

Molecular Properties

Compound Name9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
PubChem CID2215546
Molecular FormulaC27H26ClNO4
Molecular Weight463.96 g/mol
Exact Mass463.16
IUPAC Name9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
SMILESCOc1cc(C2C3=C(CCCC3=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)c(Cl)cc1O
InChIInChI=1S/C27H26ClNO4/c1-15-6-3-7-16(12-15)29-19-8-4-10-21(30)26(19)25(27-20(29)9-5-11-22(27)31)17-13-24(33-2)23(32)14-18(17)28/h3,6-7,12-14,25,32H,4-5,8-11H2,1-2H3
InChIKeyJIYLEBQSUNDNTQ-UHFFFAOYSA-N
XLogP5.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.96
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The IUPAC name of 9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione (CID 2215546) is 9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione.
What is the SMILES notation for 9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The canonical SMILES for 9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is COc1cc(C2C3=C(CCCC3=O)N(c3cccc(C)c3)C3=C2C(=O)CCC3)c(Cl)cc1O.
What is the InChIKey of 9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
The InChIKey is JIYLEBQSUNDNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO4/c1-15-6-3-7-16(12-15)29-19-8-4-10-21(30)26(19)25(27-20(29)9-5-11-22(27)31)17-13-24(33-2)23(32)14-18(17)28/h3,6-7,12-14,25,32H,4-5,8-11H2,1-2H3.
What are the key properties of 9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione?
9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione has a molecular weight of 463.96 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloro-4-hydroxy-5-methoxyphenyl)-10-(3-methylphenyl)-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione is sourced from PubChem (CID 2215546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).