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

C33H34Cl3NO5 — CID 126073997

About 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

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 (PubChem CID 126073997) has the molecular formula C33H34Cl3NO5 and a molecular weight of 631.00 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 126073997
• Molecular Formula: C33H34Cl3NO5
• Molecular Weight: 631.00 g/mol
• Exact Mass: 629.15
• IUPAC Name: 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
• SMILES: CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OCc2cccc(Cl)c2)c(Cl)c1
• InChI: InChI=1S/C33H34Cl3NO5/c1-32(2)13-23-29(25(38)15-32)28(30-24(37(23)9-8-27(40)41)14-33(3,4)16-26(30)39)19-11-21(35)31(22(36)12-19)42-17-18-6-5-7-20(34)10-18/h5-7,10-12,28H,8-9,13-17H2,1-4H3,(H,40,41)
• InChIKey: GJEYDGQPRPZWII-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.00
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(OCc2cccc(Cl)c2)c(Cl)c1.

What is the InChIKey of 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?

The InChIKey is GJEYDGQPRPZWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl3NO5/c1-32(2)13-23-29(25(38)15-32)28(30-24(37(23)9-8-27(40)41)14-33(3,4)16-26(30)39)19-11-21(35)31(22(36)12-19)42-17-18-6-5-7-20(34)10-18/h5-7,10-12,28H,8-9,13-17H2,1-4H3,(H,40,41).

What are the key properties of 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?

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 has a molecular weight of 631.00 g/mol, XLogP of 8.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 126073997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).