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

C33H37NO5 — CID 1005261

IUPAC3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
SMILESCC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1
InChIInChI=1S/C33H37NO5/c1-32(2)16-23-30(25(35)18-32)29(22-12-8-9-13-27(22)39-20-21-10-6-5-7-11-21)31-24(34(23)15-14-28(37)38)17-33(3,4)19-26(31)36/h5-13,29H,14-20H2,1-4H3,(H,37,38)
InChIKeyLOOCPURNIQEBCK-UHFFFAOYSA-N
MW527.66 g/mol
LogP6.43
Rot. Bonds7

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

3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid (PubChem CID 1005261) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is 3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
PubChem CID1005261
Molecular FormulaC33H37NO5
Molecular Weight527.66 g/mol
Exact Mass527.27
IUPAC Name3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
SMILESCC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1
InChIInChI=1S/C33H37NO5/c1-32(2)16-23-30(25(35)18-32)29(22-12-8-9-13-27(22)39-20-21-10-6-5-7-11-21)31-24(34(23)15-14-28(37)38)17-33(3,4)19-26(31)36/h5-13,29H,14-20H2,1-4H3,(H,37,38)
InChIKeyLOOCPURNIQEBCK-UHFFFAOYSA-N
XLogP6.43
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
3-[9-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126073455
3-[9-[2-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126080728
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
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
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-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126073997
3-[9-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126077654
9-(2-ethoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 1072569
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-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126075511

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?
The IUPAC name of 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) is 3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid.
What is the SMILES notation for 3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?
The canonical SMILES for 3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1.
What is the InChIKey of 3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?
The InChIKey is LOOCPURNIQEBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO5/c1-32(2)16-23-30(25(35)18-32)29(22-12-8-9-13-27(22)39-20-21-10-6-5-7-11-21)31-24(34(23)15-14-28(37)38)17-33(3,4)19-26(31)36/h5-13,29H,14-20H2,1-4H3,(H,37,38).
What are the key properties of 3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid?
3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid has a molecular weight of 527.66 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid is sourced from PubChem (CID 1005261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).