(2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate

C26H21Cl2NO4 — CID 124713777

About (2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate

(2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate (PubChem CID 124713777) has the molecular formula C26H21Cl2NO4 and a molecular weight of 482.36 g/mol. Its IUPAC name is (2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: (2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
• PubChem CID: 124713777
• Molecular Formula: C26H21Cl2NO4
• Molecular Weight: 482.36 g/mol
• Exact Mass: 481.08
• IUPAC Name: (2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
• SMILES: O=C(Oc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O
• InChI: InChI=1S/C26H21Cl2NO4/c27-14-6-9-21(19(28)11-14)33-26(32)20(10-13-4-2-1-3-5-13)29-24(30)22-15-7-8-16(18-12-17(15)18)23(22)25(29)31/h1-9,11,15-18,20,22-23H,10,12H2/t15-,16-,17-,18-,20-,22-,23+/m0/s1
• InChIKey: GVXUVJNBOMTEFY-ZYOYCPDXSA-N
• XLogP: 4.56
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.36
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?

The IUPAC name of (2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate (CID 124713777) is (2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate.

What is the SMILES notation for (2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?

The canonical SMILES for (2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate is O=C(Oc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O.

What is the InChIKey of (2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?

The InChIKey is GVXUVJNBOMTEFY-ZYOYCPDXSA-N. The full InChI is InChI=1S/C26H21Cl2NO4/c27-14-6-9-21(19(28)11-14)33-26(32)20(10-13-4-2-1-3-5-13)29-24(30)22-15-7-8-16(18-12-17(15)18)23(22)25(29)31/h1-9,11,15-18,20,22-23H,10,12H2/t15-,16-,17-,18-,20-,22-,23+/m0/s1.

What are the key properties of (2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate?

(2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate has a molecular weight of 482.36 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dichlorophenyl) (2S)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 124713777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).