(2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid

C27H19ClN4O8 — CID 126286513

About (2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid

(2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid (PubChem CID 126286513) has the molecular formula C27H19ClN4O8 and a molecular weight of 562.92 g/mol. Its IUPAC name is (2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
• PubChem CID: 126286513
• Molecular Formula: C27H19ClN4O8
• Molecular Weight: 562.92 g/mol
• Exact Mass: 562.09
• IUPAC Name: (2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c3)cc12
• InChI: InChI=1S/C27H19ClN4O8/c1-14(27(34)35)39-24-18(28)10-15(11-20(24)32(36)37)13-29-31-25(30-19-7-4-3-6-16(19)26(31)33)23-12-17-21(38-2)8-5-9-22(17)40-23/h3-14H,1-2H3,(H,34,35)/t14-/m1/s1
• InChIKey: LDHFYBLXILWSIP-CQSZACIVSA-N
• XLogP: 5.11
• TPSA: 159.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.92
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid?

The IUPAC name of (2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid (CID 126286513) is (2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c3)cc12.

What is the InChIKey of (2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid?

The InChIKey is LDHFYBLXILWSIP-CQSZACIVSA-N. The full InChI is InChI=1S/C27H19ClN4O8/c1-14(27(34)35)39-24-18(28)10-15(11-20(24)32(36)37)13-29-31-25(30-19-7-4-3-6-16(19)26(31)33)23-12-17-21(38-2)8-5-9-22(17)40-23/h3-14H,1-2H3,(H,34,35)/t14-/m1/s1.

What are the key properties of (2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid?

(2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid has a molecular weight of 562.92 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid is sourced from PubChem (CID 126286513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).