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

C34H37Cl2NO6 — CID 126080828

About 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

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 (PubChem CID 126080828) has the molecular formula C34H37Cl2NO6 and a molecular weight of 626.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 126080828
• Molecular Formula: C34H37Cl2NO6
• Molecular Weight: 626.58 g/mol
• Exact Mass: 625.20
• IUPAC Name: 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
• SMILES: COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C34H37Cl2NO6/c1-33(2)14-23-30(25(38)16-33)29(31-24(37(23)11-10-28(40)41)15-34(3,4)17-26(31)39)20-12-22(36)32(27(13-20)42-5)43-18-19-6-8-21(35)9-7-19/h6-9,12-13,29H,10-11,14-18H2,1-5H3,(H,40,41)
• InChIKey: LWZUVQCDHCYLHC-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.58
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCc1ccc(Cl)cc1.

What is the InChIKey of 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?

The InChIKey is LWZUVQCDHCYLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2NO6/c1-33(2)14-23-30(25(38)16-33)29(31-24(37(23)11-10-28(40)41)15-34(3,4)17-26(31)39)20-12-22(36)32(27(13-20)42-5)43-18-19-6-8-21(35)9-7-19/h6-9,12-13,29H,10-11,14-18H2,1-5H3,(H,40,41).

What are the key properties of 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?

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 has a molecular weight of 626.58 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 126080828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).