[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate

C32H23ClN2O8 — CID 3497534

IUPAC[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C32H23ClN2O8/c33-23-5-3-7-25(35(40)41)29(23)43-17-10-8-16(9-11-17)26(36)15-42-32(39)20-4-1-2-6-24(20)34-30(37)27-18-12-13-19(22-14-21(18)22)28(27)31(34)38/h1-13,18-19,21-22,27-28H,14-15H2
InChIKeyKTJXKDYIUVLTIE-UHFFFAOYSA-N
MW599.00 g/mol
LogP5.64
Rot. Bonds8

About [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate

[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate (PubChem CID 3497534) has the molecular formula C32H23ClN2O8 and a molecular weight of 599.00 g/mol. Its IUPAC name is [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate.

Molecular Properties

Compound Name[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
PubChem CID3497534
Molecular FormulaC32H23ClN2O8
Molecular Weight599.00 g/mol
Exact Mass598.11
IUPAC Name[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C32H23ClN2O8/c33-23-5-3-7-25(35(40)41)29(23)43-17-10-8-16(9-11-17)26(36)15-42-32(39)20-4-1-2-6-24(20)34-30(37)27-18-12-13-19(22-14-21(18)22)28(27)31(34)38/h1-13,18-19,21-22,27-28H,14-15H2
InChIKeyKTJXKDYIUVLTIE-UHFFFAOYSA-N
XLogP5.64
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.00
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The IUPAC name of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate (CID 3497534) is [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate.
What is the SMILES notation for [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The canonical SMILES for [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate is O=C(COC(=O)c1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
The InChIKey is KTJXKDYIUVLTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN2O8/c33-23-5-3-7-25(35(40)41)29(23)43-17-10-8-16(9-11-17)26(36)15-42-32(39)20-4-1-2-6-24(20)34-30(37)27-18-12-13-19(22-14-21(18)22)28(27)31(34)38/h1-13,18-19,21-22,27-28H,14-15H2.
What are the key properties of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate?
[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate has a molecular weight of 599.00 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate is sourced from PubChem (CID 3497534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).