N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide

C30H21Cl2N3O4 — CID 135148307

About N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide

N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 135148307) has the molecular formula C30H21Cl2N3O4 and a molecular weight of 558.42 g/mol. Its IUPAC name is N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide
• PubChem CID: 135148307
• Molecular Formula: C30H21Cl2N3O4
• Molecular Weight: 558.42 g/mol
• Exact Mass: 557.09
• IUPAC Name: N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide
• SMILES: C=Cc1cc(C(=O)Nc2cccc(-c3cccc(-c4nc5cc(C=O)cc(Cl)c5o4)c3C)c2Cl)c(=O)n(C)c1
• InChI: InChI=1S/C30H21Cl2N3O4/c1-4-17-11-22(30(38)35(3)14-17)28(37)33-24-10-6-9-21(26(24)32)19-7-5-8-20(16(19)2)29-34-25-13-18(15-36)12-23(31)27(25)39-29/h4-15H,1H2,2-3H3,(H,33,37)
• InChIKey: SOHOSZHKXVQHPE-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 94.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.42
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide (CID 135148307) is N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide is C=Cc1cc(C(=O)Nc2cccc(-c3cccc(-c4nc5cc(C=O)cc(Cl)c5o4)c3C)c2Cl)c(=O)n(C)c1.

What is the InChIKey of N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide?

The InChIKey is SOHOSZHKXVQHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2N3O4/c1-4-17-11-22(30(38)35(3)14-17)28(37)33-24-10-6-9-21(26(24)32)19-7-5-8-20(16(19)2)29-34-25-13-18(15-36)12-23(31)27(25)39-29/h4-15H,1H2,2-3H3,(H,33,37).

What are the key properties of N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide?

N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 558.42 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[3-(7-chloro-5-formyl-1,3-benzoxazol-2-yl)-2-methylphenyl]phenyl]-5-ethenyl-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 135148307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).