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

C32H41NO6 — CID 126071414

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

2-[9-(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (PubChem CID 126071414) has the molecular formula C32H41NO6 and a molecular weight of 535.68 g/mol. Its IUPAC name is 2-[9-(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)-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-methoxy-5-prop-2-enyl-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
• PubChem CID: 126071414
• Molecular Formula: C32H41NO6
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.29
• IUPAC Name: 2-[9-(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)-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)c1OCCC
• InChI: InChI=1S/C32H41NO6/c1-8-10-19-12-20(13-25(38-7)30(19)39-11-9-2)27-28-21(14-31(3,4)16-23(28)34)33(18-26(36)37)22-15-32(5,6)17-24(35)29(22)27/h8,12-13,27H,1,9-11,14-18H2,2-7H3,(H,36,37)
• InChIKey: GSVZPIQDUSEVDU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	5.98
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-(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)-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-methoxy-5-prop-2-enyl-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (CID 126071414) is 2-[9-(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)-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-methoxy-5-prop-2-enyl-4-propoxyphenyl)-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-methoxy-5-prop-2-enyl-4-propoxyphenyl)-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)c1OCCC.

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

The InChIKey is GSVZPIQDUSEVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO6/c1-8-10-19-12-20(13-25(38-7)30(19)39-11-9-2)27-28-21(14-31(3,4)16-23(28)34)33(18-26(36)37)22-15-32(5,6)17-24(35)29(22)27/h8,12-13,27H,1,9-11,14-18H2,2-7H3,(H,36,37).

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

2-[9-(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 535.68 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(3-methoxy-5-prop-2-enyl-4-propoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 126071414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).