2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid

C23H21Cl2N3O4 — CID 126298167

About 2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid

2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid (PubChem CID 126298167) has the molecular formula C23H21Cl2N3O4 and a molecular weight of 474.34 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
• PubChem CID: 126298167
• Molecular Formula: C23H21Cl2N3O4
• Molecular Weight: 474.34 g/mol
• Exact Mass: 473.09
• IUPAC Name: 2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl
• InChI: InChI=1S/C23H21Cl2N3O4/c24-17-10-14(11-18(25)21(17)32-13-20(29)30)12-26-28-22(15-6-2-1-3-7-15)27-19-9-5-4-8-16(19)23(28)31/h4-5,8-12,15H,1-3,6-7,13H2,(H,29,30)
• InChIKey: FCKHVUNOSRKAAX-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.34
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid (CID 126298167) is 2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid is O=C(O)COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Cl.

What is the InChIKey of 2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?

The InChIKey is FCKHVUNOSRKAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4/c24-17-10-14(11-18(25)21(17)32-13-20(29)30)12-26-28-22(15-6-2-1-3-7-15)27-19-9-5-4-8-16(19)23(28)31/h4-5,8-12,15H,1-3,6-7,13H2,(H,29,30).

What are the key properties of 2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?

2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid has a molecular weight of 474.34 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 126298167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).