2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid

C31H30ClN3O9 — CID 126087694

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

2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126087694) has the molecular formula C31H30ClN3O9 and a molecular weight of 624.05 g/mol. Its IUPAC name is 2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 126087694
• Molecular Formula: C31H30ClN3O9
• Molecular Weight: 624.05 g/mol
• Exact Mass: 623.17
• IUPAC Name: 2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
• SMILES: CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1
• InChI: InChI=1S/C31H30ClN3O9/c1-30(2)11-20-28(22(36)13-30)27(29-21(33(20)15-26(38)39)12-31(3,4)14-23(29)37)16-5-7-24(18(32)9-16)44-25-8-6-17(34(40)41)10-19(25)35(42)43/h5-10,27H,11-15H2,1-4H3,(H,38,39)
• InChIKey: PNTCAISKXJFEKM-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 170.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.05
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?

The IUPAC name of 2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (CID 126087694) is 2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.

What is the SMILES notation for 2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?

The canonical SMILES for 2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is CC1(C)CC(=O)C2=C(C1)N(CC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Cl)c1.

What is the InChIKey of 2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?

The InChIKey is PNTCAISKXJFEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O9/c1-30(2)11-20-28(22(36)13-30)27(29-21(33(20)15-26(38)39)12-31(3,4)14-23(29)37)16-5-7-24(18(32)9-16)44-25-8-6-17(34(40)41)10-19(25)35(42)43/h5-10,27H,11-15H2,1-4H3,(H,38,39).

What are the key properties of 2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?

2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 624.05 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 126087694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).