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

C26H22ClNO4 — CID 98284570

IUPAC(4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
SMILESCc1cc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc(C)c1Cl
InChIInChI=1S/C26H22ClNO4/c1-12-9-16(10-13(2)23(12)27)32-26(31)14-3-5-15(6-4-14)28-24(29)21-17-7-8-18(20-11-19(17)20)22(21)25(28)30/h3-10,17-22H,11H2,1-2H3/t17-,18+,19-,20-,21+,22+/m1/s1
InChIKeyBXIYIWNAVDDZBX-HJEMKOJISA-N
MW447.92 g/mol
LogP4.73
Rot. Bonds3

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

(4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate (PubChem CID 98284570) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
PubChem CID98284570
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Name(4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
SMILESCc1cc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc(C)c1Cl
InChIInChI=1S/C26H22ClNO4/c1-12-9-16(10-13(2)23(12)27)32-26(31)14-3-5-15(6-4-14)28-24(29)21-17-7-8-18(20-11-19(17)20)22(21)25(28)30/h3-10,17-22H,11H2,1-2H3/t17-,18+,19-,20-,21+,22+/m1/s1
InChIKeyBXIYIWNAVDDZBX-HJEMKOJISA-N
XLogP4.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(4-chloro-3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 3303950
[4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 124715442
methyl 4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124752154
(4-chloro-3-methylphenyl) 3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124717494
(2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 4588332
(4-formylphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 5096613
[3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] benzoate
CID 98279349
(3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 4519230
(4-methoxycarbonylphenyl) 3-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124719815
(4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 3696891
(3-methylphenyl) 3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98279378
[2-(4-methylphenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124713222

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate (CID 98284570) is (4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate is Cc1cc(OC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
The InChIKey is BXIYIWNAVDDZBX-HJEMKOJISA-N. The full InChI is InChI=1S/C26H22ClNO4/c1-12-9-16(10-13(2)23(12)27)32-26(31)14-3-5-15(6-4-14)28-24(29)21-17-7-8-18(20-11-19(17)20)22(21)25(28)30/h3-10,17-22H,11H2,1-2H3/t17-,18+,19-,20-,21+,22+/m1/s1.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
(4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate has a molecular weight of 447.92 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) 4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate is sourced from PubChem (CID 98284570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).