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

C33H35ClN2O7 — CID 126073455

About 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

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 (PubChem CID 126073455) has the molecular formula C33H35ClN2O7 and a molecular weight of 607.10 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 126073455
• Molecular Formula: C33H35ClN2O7
• Molecular Weight: 607.10 g/mol
• Exact Mass: 606.21
• IUPAC Name: 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
• SMILES: CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H35ClN2O7/c1-32(2)14-23-30(25(37)16-32)29(31-24(35(23)12-11-28(39)40)15-33(3,4)17-26(31)38)22-13-20(34)7-10-27(22)43-18-19-5-8-21(9-6-19)36(41)42/h5-10,13,29H,11-12,14-18H2,1-4H3,(H,39,40)
• InChIKey: PAFRCSRVNIERTA-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 127.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.10
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 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?

The InChIKey is PAFRCSRVNIERTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN2O7/c1-32(2)14-23-30(25(37)16-32)29(31-24(35(23)12-11-28(39)40)15-33(3,4)17-26(31)38)22-13-20(34)7-10-27(22)43-18-19-5-8-21(9-6-19)36(41)42/h5-10,13,29H,11-12,14-18H2,1-4H3,(H,39,40).

What are the key properties of 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?

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 has a molecular weight of 607.10 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 126073455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).