4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid

C33H37NO5 — CID 126074224

IUPAC4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
SMILESCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCc3ccc(C(=O)O)cc3)c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C33H37NO5/c1-6-34-24-15-32(2,3)17-26(35)29(24)28(30-25(34)16-33(4,5)18-27(30)36)22-8-7-9-23(14-22)39-19-20-10-12-21(13-11-20)31(37)38/h7-14,28H,6,15-19H2,1-5H3,(H,37,38)
InChIKeyQDXICGUWNCFUTB-UHFFFAOYSA-N
MW527.66 g/mol
LogP6.67
Rot. Bonds6

About 4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid

4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid (PubChem CID 126074224) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is 4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
PubChem CID126074224
Molecular FormulaC33H37NO5
Molecular Weight527.66 g/mol
Exact Mass527.27
IUPAC Name4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
SMILESCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCc3ccc(C(=O)O)cc3)c2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C33H37NO5/c1-6-34-24-15-32(2,3)17-26(35)29(24)28(30-25(34)16-33(4,5)18-27(30)36)22-8-7-9-23(14-22)39-19-20-10-12-21(13-11-20)31(37)38/h7-14,28H,6,15-19H2,1-5H3,(H,37,38)
InChIKeyQDXICGUWNCFUTB-UHFFFAOYSA-N
XLogP6.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-nitro-N-[3,3,6,6-tetramethyl-1,8-dioxo-9-(3-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]benzamide
CID 70685402
2-[3-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126075051
4-[[2-bromo-4-[10-(2-carboxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]methyl]benzoic acid
CID 126072642
3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(4-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126081893
N-(2-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-10-propyl-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126264443
9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-ethyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126050717
2-[9-(3-ethoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 4764369
2-[3-(10-benzyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126276248
2-[2-bromo-4-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid
CID 126077245
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
4-[[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
CID 126078274
N-(2,3-dimethylphenyl)-2-[3-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetamide
CID 126274725

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid (CID 126074224) is 4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid is CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cccc(OCc3ccc(C(=O)O)cc3)c2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of 4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid?
The InChIKey is QDXICGUWNCFUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO5/c1-6-34-24-15-32(2,3)17-26(35)29(24)28(30-25(34)16-33(4,5)18-27(30)36)22-8-7-9-23(14-22)39-19-20-10-12-21(13-11-20)31(37)38/h7-14,28H,6,15-19H2,1-5H3,(H,37,38).
What are the key properties of 4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid?
4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid has a molecular weight of 527.66 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(10-ethyl-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126074224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).