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

C30H38ClNO7 — CID 126081362

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

2-[2-chloro-6-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid (PubChem CID 126081362) has the molecular formula C30H38ClNO7 and a molecular weight of 560.09 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-6-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
• PubChem CID: 126081362
• Molecular Formula: C30H38ClNO7
• Molecular Weight: 560.09 g/mol
• Exact Mass: 559.23
• IUPAC Name: 2-[2-chloro-6-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
• SMILES: COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(OCC(=O)O)c(OC)c2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C30H38ClNO7/c1-29(2)12-19-26(21(33)14-29)25(17-10-18(31)28(23(11-17)38-6)39-16-24(35)36)27-20(32(19)8-7-9-37-5)13-30(3,4)15-22(27)34/h10-11,25H,7-9,12-16H2,1-6H3,(H,35,36)
• InChIKey: WGAXIYDMKTUITB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.09
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid?

The IUPAC name of 2-[2-chloro-6-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid (CID 126081362) is 2-[2-chloro-6-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-chloro-6-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid is COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(OCC(=O)O)c(OC)c2)C2=C1CC(C)(C)CC2=O.

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

The InChIKey is WGAXIYDMKTUITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClNO7/c1-29(2)12-19-26(21(33)14-29)25(17-10-18(31)28(23(11-17)38-6)39-16-24(35)36)27-20(32(19)8-7-9-37-5)13-30(3,4)15-22(27)34/h10-11,25H,7-9,12-16H2,1-6H3,(H,35,36).

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

2-[2-chloro-6-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid has a molecular weight of 560.09 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-methoxy-4-[10-(3-methoxypropyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid is sourced from PubChem (CID 126081362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).