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

C34H39NO6 — CID 126076291

IUPAC3-[9-(3-methoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1
InChIInChI=1S/C34H39NO6/c1-33(2)16-23-31(25(36)18-33)30(32-24(35(23)14-13-29(38)39)17-34(3,4)19-26(32)37)22-11-12-27(28(15-22)40-5)41-20-21-9-7-6-8-10-21/h6-12,15,30H,13-14,16-20H2,1-5H3,(H,38,39)
InChIKeyBNPNDZXGEVUDJT-UHFFFAOYSA-N
MW557.69 g/mol
LogP6.43
Rot. Bonds8

About 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

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 (PubChem CID 126076291) has the molecular formula C34H39NO6 and a molecular weight of 557.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[9-(3-methoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
PubChem CID126076291
Molecular FormulaC34H39NO6
Molecular Weight557.69 g/mol
Exact Mass557.28
IUPAC Name3-[9-(3-methoxy-4-phenylmethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1
InChIInChI=1S/C34H39NO6/c1-33(2)16-23-31(25(36)18-33)30(32-24(35(23)14-13-29(38)39)17-34(3,4)19-26(32)37)22-11-12-27(28(15-22)40-5)41-20-21-9-7-6-8-10-21/h6-12,15,30H,13-14,16-20H2,1-5H3,(H,38,39)
InChIKeyBNPNDZXGEVUDJT-UHFFFAOYSA-N
XLogP6.43
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-[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-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-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 1005261
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
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-[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-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126080828
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
2-[2-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126078876
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
3-[9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 126074339

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is BNPNDZXGEVUDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO6/c1-33(2)16-23-31(25(36)18-33)30(32-24(35(23)14-13-29(38)39)17-34(3,4)19-26(32)37)22-11-12-27(28(15-22)40-5)41-20-21-9-7-6-8-10-21/h6-12,15,30H,13-14,16-20H2,1-5H3,(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 557.69 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126076291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).