9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione

C23H25Cl2NO3 — CID 4750793

IUPAC9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione
SMILESCC1(C)C=C2NC3=C(C(=O)CC(C)(C)C3)C(c3cc(Cl)c(O)c(Cl)c3)C2C(=O)C1
InChIInChI=1S/C23H25Cl2NO3/c1-22(2)7-14-19(16(27)9-22)18(11-5-12(24)21(29)13(25)6-11)20-15(26-14)8-23(3,4)10-17(20)28/h5-7,18-19,26,29H,8-10H2,1-4H3
InChIKeyDNMMXOLZMYHUAV-UHFFFAOYSA-N
MW434.36 g/mol
LogP5.53
Rot. Bonds1

About 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione

9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione (PubChem CID 4750793) has the molecular formula C23H25Cl2NO3 and a molecular weight of 434.36 g/mol. Its IUPAC name is 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione
PubChem CID4750793
Molecular FormulaC23H25Cl2NO3
Molecular Weight434.36 g/mol
Exact Mass433.12
IUPAC Name9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione
SMILESCC1(C)C=C2NC3=C(C(=O)CC(C)(C)C3)C(c3cc(Cl)c(O)c(Cl)c3)C2C(=O)C1
InChIInChI=1S/C23H25Cl2NO3/c1-22(2)7-14-19(16(27)9-22)18(11-5-12(24)21(29)13(25)6-11)20-15(26-14)8-23(3,4)10-17(20)28/h5-7,18-19,26,29H,8-10H2,1-4H3
InChIKeyDNMMXOLZMYHUAV-UHFFFAOYSA-N
XLogP5.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 11860928
2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,7,8a,9,10-hexahydroacridin-9-yl)phenoxy]acetate
CID 4749042
9-(3,5-dibromo-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 23775565
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 1142452
methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4750952
ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1048729
9-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1034970
methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1017261
4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-2-carboxylic acid
CID 46906827
4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 85296277
2-propoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872553
2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 5052450

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione?
The IUPAC name of 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione (CID 4750793) is 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione.
What is the SMILES notation for 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione?
The canonical SMILES for 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione is CC1(C)C=C2NC3=C(C(=O)CC(C)(C)C3)C(c3cc(Cl)c(O)c(Cl)c3)C2C(=O)C1.
What is the InChIKey of 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione?
The InChIKey is DNMMXOLZMYHUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO3/c1-22(2)7-14-19(16(27)9-22)18(11-5-12(24)21(29)13(25)6-11)20-15(26-14)8-23(3,4)10-17(20)28/h5-7,18-19,26,29H,8-10H2,1-4H3.
What are the key properties of 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione?
9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione has a molecular weight of 434.36 g/mol, XLogP of 5.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione is sourced from PubChem (CID 4750793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).