methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate

C32H34ClNO5 — CID 15993207

IUPACmethyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(OC)c(Cl)c3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C32H34ClNO5/c1-31(2)14-22-28(24(35)16-31)27(18-7-9-19(10-8-18)30(37)39-6)29-23(15-32(3,4)17-25(29)36)34(22)20-11-12-26(38-5)21(33)13-20/h7-13,27H,14-17H2,1-6H3
InChIKeyGQJBQFJVEYEOBU-UHFFFAOYSA-N
MW548.08 g/mol
LogP7.03
Rot. Bonds4

About methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate

methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate (PubChem CID 15993207) has the molecular formula C32H34ClNO5 and a molecular weight of 548.08 g/mol. Its IUPAC name is methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate
PubChem CID15993207
Molecular FormulaC32H34ClNO5
Molecular Weight548.08 g/mol
Exact Mass547.21
IUPAC Namemethyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(OC)c(Cl)c3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C32H34ClNO5/c1-31(2)14-22-28(24(35)16-31)27(18-7-9-19(10-8-18)30(37)39-6)29-23(15-32(3,4)17-25(29)36)34(22)20-11-12-26(38-5)21(33)13-20/h7-13,27H,14-17H2,1-6H3
InChIKeyGQJBQFJVEYEOBU-UHFFFAOYSA-N
XLogP7.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.08
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate with MolForge

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Related Compounds

methyl 4-[10-(2,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate
CID 5322481
methyl 4-[3,3,6,6-tetramethyl-10-[(4-methylphenyl)methyl]-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate
CID 15995617
dimethyl 4-(4-chlorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-2,3-dicarboxylate
CID 56925513
10-(3,4-dimethylphenyl)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 22333794
methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate
CID 3127859
methyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-1-(4-sulfamoylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3411934
10-(2-methoxyphenyl)-9-[4-[10-(2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 53232693
methyl 2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 3748174
ethyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 1041980
10-(2-chlorophenyl)-9-(4-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 42645874
(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
CID 135787162
9-(2-methoxyphenyl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 1362259

Frequently Asked Questions

What is the IUPAC name of methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate?
The IUPAC name of methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate (CID 15993207) is methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate.
What is the SMILES notation for methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate?
The canonical SMILES for methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate is COC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(OC)c(Cl)c3)C3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate?
The InChIKey is GQJBQFJVEYEOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClNO5/c1-31(2)14-22-28(24(35)16-31)27(18-7-9-19(10-8-18)30(37)39-6)29-23(15-32(3,4)17-25(29)36)34(22)20-11-12-26(38-5)21(33)13-20/h7-13,27H,14-17H2,1-6H3.
What are the key properties of methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate?
methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate has a molecular weight of 548.08 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[10-(3-chloro-4-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]benzoate is sourced from PubChem (CID 15993207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).