4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid

C26H31NO5 — CID 1088694

IUPAC4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid
SMILESCCOc1ccc(C(=O)O)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H31NO5/c1-6-32-20-8-7-14(24(30)31)9-15(20)21-22-16(10-25(2,3)12-18(22)28)27-17-11-26(4,5)13-19(29)23(17)21/h7-9,21,27H,6,10-13H2,1-5H3,(H,30,31)
InChIKeyLFVMQSJCGUEHIY-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.76
Rot. Bonds4

About 4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid

4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid (PubChem CID 1088694) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid.

Molecular Properties

Compound Name4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid
PubChem CID1088694
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid
SMILESCCOc1ccc(C(=O)O)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H31NO5/c1-6-32-20-8-7-14(24(30)31)9-15(20)21-22-16(10-25(2,3)12-18(22)28)27-17-11-26(4,5)13-19(29)23(17)21/h7-9,21,27H,6,10-13H2,1-5H3,(H,30,31)
InChIKeyLFVMQSJCGUEHIY-UHFFFAOYSA-N
XLogP4.76
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]methyl]benzoic acid
CID 3333810
9-(2-ethoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 23769917
ethyl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099400
2-phenoxyethyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51433752
benzyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1105072
2-[2-chloro-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]acetic acid
CID 126077067
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049317
(6S)-5-benzoyl-6-(2-ethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41043391
5-benzoyl-6-(2-ethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4554908
propan-2-yl 4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3305169
propan-2-yl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399111
2-[2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 126369111

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid?
The IUPAC name of 4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid (CID 1088694) is 4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid.
What is the SMILES notation for 4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid?
The canonical SMILES for 4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid is CCOc1ccc(C(=O)O)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid?
The InChIKey is LFVMQSJCGUEHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-6-32-20-8-7-14(24(30)31)9-15(20)21-22-16(10-25(2,3)12-18(22)28)27-17-11-26(4,5)13-19(29)23(17)21/h7-9,21,27H,6,10-13H2,1-5H3,(H,30,31).
What are the key properties of 4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid?
4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid has a molecular weight of 437.54 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzoic acid is sourced from PubChem (CID 1088694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).