9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione

C28H36ClNO4 — CID 2900717

IUPAC9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCC
InChIInChI=1S/C28H36ClNO4/c1-7-9-34-26-17(29)10-16(11-22(26)33-8-2)23-24-18(12-27(3,4)14-20(24)31)30-19-13-28(5,6)15-21(32)25(19)23/h10-11,23,30H,7-9,12-15H2,1-6H3
InChIKeyVRSSUHAGXZHMFG-UHFFFAOYSA-N
MW486.05 g/mol
LogP6.50
Rot. Bonds6

About 9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione

9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (PubChem CID 2900717) has the molecular formula C28H36ClNO4 and a molecular weight of 486.05 g/mol. Its IUPAC name is 9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
PubChem CID2900717
Molecular FormulaC28H36ClNO4
Molecular Weight486.05 g/mol
Exact Mass485.23
IUPAC Name9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
SMILESCCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCC
InChIInChI=1S/C28H36ClNO4/c1-7-9-34-26-17(29)10-16(11-22(26)33-8-2)23-24-18(12-27(3,4)14-20(24)31)30-19-13-28(5,6)15-21(32)25(19)23/h10-11,23,30H,7-9,12-15H2,1-6H3
InChIKeyVRSSUHAGXZHMFG-UHFFFAOYSA-N
XLogP6.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.05
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(3,5-dibromo-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126050526
9-(3,5-dichloro-4-propoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126050768
2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126257640
2-propoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872553
9-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126070531
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51851899
[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126077617
methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1017261
(4R)-4-(3,4-diethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7413502
9-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 1208698
9-(4-butoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 3843763
2-[2-chloro-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 126367482

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The IUPAC name of 9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione (CID 2900717) is 9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione.
What is the SMILES notation for 9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The canonical SMILES for 9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is CCCOc1c(Cl)cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OCC.
What is the InChIKey of 9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
The InChIKey is VRSSUHAGXZHMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClNO4/c1-7-9-34-26-17(29)10-16(11-22(26)33-8-2)23-24-18(12-27(3,4)14-20(24)31)30-19-13-28(5,6)15-21(32)25(19)23/h10-11,23,30H,7-9,12-15H2,1-6H3.
What are the key properties of 9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione?
9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione has a molecular weight of 486.05 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-5-ethoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione is sourced from PubChem (CID 2900717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).