methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate

C27H23Cl2NO5 — CID 54296539

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate (PubChem CID 54296539) has the molecular formula C27H23Cl2NO5 and a molecular weight of 512.39 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate
• PubChem CID: 54296539
• Molecular Formula: C27H23Cl2NO5
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.10
• IUPAC Name: methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate
• SMILES: COC(=O)C=Cc1ccccc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC)cc1
• InChI: InChI=1S/C27H23Cl2NO5/c1-34-24(31)15-14-18-6-3-4-7-20(18)19-12-10-17(11-13-19)16-23(27(33)35-2)30-26(32)25-21(28)8-5-9-22(25)29/h3-15,23H,16H2,1-2H3,(H,30,32)/t23-/m0/s1
• InChIKey: SBECFDXHSFGCCE-QHCPKHFHSA-N
• XLogP: 5.36
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate (CID 54296539) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate is COC(=O)C=Cc1ccccc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC)cc1.

What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate?

The InChIKey is SBECFDXHSFGCCE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23Cl2NO5/c1-34-24(31)15-14-18-6-3-4-7-20(18)19-12-10-17(11-13-19)16-23(27(33)35-2)30-26(32)25-21(28)8-5-9-22(25)29/h3-15,23H,16H2,1-2H3,(H,30,32)/t23-/m0/s1.

What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate?

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate has a molecular weight of 512.39 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3-methoxy-3-oxoprop-1-enyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 54296539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).