(2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

C29H27Cl2N3O5 — CID 126298240

About (2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid

(2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (PubChem CID 126298240) has the molecular formula C29H27Cl2N3O5 and a molecular weight of 568.46 g/mol. Its IUPAC name is (2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• PubChem CID: 126298240
• Molecular Formula: C29H27Cl2N3O5
• Molecular Weight: 568.46 g/mol
• Exact Mass: 567.13
• IUPAC Name: (2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(O[C@@H](C)C(=O)O)c(Cl)c2)cc1C(C)C
• InChI: InChI=1S/C29H27Cl2N3O5/c1-15(2)20-13-21(16(3)10-25(20)38-5)27-33-24-9-7-6-8-19(24)28(35)34(27)32-14-18-11-22(30)26(23(31)12-18)39-17(4)29(36)37/h6-15,17H,1-5H3,(H,36,37)/t17-/m0/s1
• InChIKey: RXLABYQGFDTPQY-KRWDZBQOSA-N
• XLogP: 6.54
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid (CID 126298240) is (2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(O[C@@H](C)C(=O)O)c(Cl)c2)cc1C(C)C.

What is the InChIKey of (2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

The InChIKey is RXLABYQGFDTPQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H27Cl2N3O5/c1-15(2)20-13-21(16(3)10-25(20)38-5)27-33-24-9-7-6-8-19(24)28(35)34(27)32-14-18-11-22(30)26(23(31)12-18)39-17(4)29(36)37/h6-15,17H,1-5H3,(H,36,37)/t17-/m0/s1.

What are the key properties of (2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid?

(2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid has a molecular weight of 568.46 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2,6-dichloro-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126298240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).