2-[9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid

C36H40ClNO6 — CID 126071995

About 2-[9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid

2-[9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126071995) has the molecular formula C36H40ClNO6 and a molecular weight of 618.17 g/mol. Its IUPAC name is 2-[9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-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-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 126071995
• Molecular Formula: C36H40ClNO6
• Molecular Weight: 618.17 g/mol
• Exact Mass: 617.25
• IUPAC Name: 2-[9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
• SMILES: C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCc1cccc(Cl)c1
• InChI: InChI=1S/C36H40ClNO6/c1-7-9-22-13-23(14-29(43-6)34(22)44-20-21-10-8-11-24(37)12-21)31-32-25(15-35(2,3)17-27(32)39)38(19-30(41)42)26-16-36(4,5)18-28(40)33(26)31/h7-8,10-14,31H,1,9,15-20H2,2-6H3,(H,41,42)
• InChIKey: JRXVHOAJBMVWSE-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.17
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-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-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (CID 126071995) is 2-[9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-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-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-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-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCc1cccc(Cl)c1.

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

The InChIKey is JRXVHOAJBMVWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClNO6/c1-7-9-22-13-23(14-29(43-6)34(22)44-20-21-10-8-11-24(37)12-21)31-32-25(15-35(2,3)17-27(32)39)38(19-30(41)42)26-16-36(4,5)18-28(40)33(26)31/h7-8,10-14,31H,1,9,15-20H2,2-6H3,(H,41,42).

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

2-[9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 618.17 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 126071995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).