3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid

C35H40FNO6 — CID 126076472

IUPAC3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C35H40FNO6/c1-6-42-29-15-22(9-12-28(29)43-20-21-7-10-23(36)11-8-21)31-32-24(16-34(2,3)18-26(32)38)37(14-13-30(40)41)25-17-35(4,5)19-27(39)33(25)31/h7-12,15,31H,6,13-14,16-20H2,1-5H3,(H,40,41)
InChIKeyMZPFAWMVWGLFLZ-UHFFFAOYSA-N
MW589.70 g/mol
LogP6.96
Rot. Bonds9

About 3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid

3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 126076472) has the molecular formula C35H40FNO6 and a molecular weight of 589.70 g/mol. Its IUPAC name is 3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

Compound Name3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
PubChem CID126076472
Molecular FormulaC35H40FNO6
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC Name3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
SMILESCCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C35H40FNO6/c1-6-42-29-15-22(9-12-28(29)43-20-21-7-10-23(36)11-8-21)31-32-24(16-34(2,3)18-26(32)38)37(14-13-30(40)41)25-17-35(4,5)19-27(39)33(25)31/h7-12,15,31H,6,13-14,16-20H2,1-5H3,(H,40,41)
InChIKeyMZPFAWMVWGLFLZ-UHFFFAOYSA-N
XLogP6.96
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid with MolForge

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Related Compounds

3-[9-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126080882
3-[9-(3-methoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126076291
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
3-[9-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126076350
3-[9-(3-bromo-4-ethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126071071
3-[9-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126072273
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-[9-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126081006
2-[9-[4-(carboxymethoxy)-3-ethoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
CID 39366603
2-[2-ethoxy-4-(3,3,6,6,10-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl)phenoxy]acetic acid
CID 126056686
3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 1005261
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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?
The IUPAC name of 3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (CID 126076472) is 3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid.
What is the SMILES notation for 3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?
The canonical SMILES for 3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?
The InChIKey is MZPFAWMVWGLFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FNO6/c1-6-42-29-15-22(9-12-28(29)43-20-21-7-10-23(36)11-8-21)31-32-24(16-34(2,3)18-26(32)38)37(14-13-30(40)41)25-17-35(4,5)19-27(39)33(25)31/h7-12,15,31H,6,13-14,16-20H2,1-5H3,(H,40,41).
What are the key properties of 3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?
3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 589.70 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 126076472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).