(4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate

C26H18BrNO4 — CID 2942255

IUPAC(4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
SMILESO=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)Oc1ccc(Br)cc1
InChIInChI=1S/C26H18BrNO4/c27-14-9-11-15(12-10-14)32-20(29)13-28-25(30)23-21-16-5-1-2-6-17(16)22(24(23)26(28)31)19-8-4-3-7-18(19)21/h1-12,21-24H,13H2
InChIKeySJCYLWXKDQKPFT-UHFFFAOYSA-N
MW488.34 g/mol
LogP4.25
Rot. Bonds3

About (4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate

(4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate (PubChem CID 2942255) has the molecular formula C26H18BrNO4 and a molecular weight of 488.34 g/mol. Its IUPAC name is (4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate.

Molecular Properties

Compound Name(4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
PubChem CID2942255
Molecular FormulaC26H18BrNO4
Molecular Weight488.34 g/mol
Exact Mass487.04
IUPAC Name(4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
SMILESO=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)Oc1ccc(Br)cc1
InChIInChI=1S/C26H18BrNO4/c27-14-9-11-15(12-10-14)32-20(29)13-28-25(30)23-21-16-5-1-2-6-17(16)22(24(23)26(28)31)19-8-4-3-7-18(19)21/h1-12,21-24H,13H2
InChIKeySJCYLWXKDQKPFT-UHFFFAOYSA-N
XLogP4.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate with MolForge

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Related Compounds

[4-(2-methylbutan-2-yl)phenyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 41039218
methyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 1472539
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3121315
pentyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3114107
2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-methoxyphenyl)acetamide
CID 1472554
pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 40735384
octyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3119407
phenyl 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124536613
[2-(4-methylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 1107019
[2-oxo-2-(4-phenylphenyl)ethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 1216782
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 1217745
(15S,19R)-17-(4-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1106975

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate?
The IUPAC name of (4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate (CID 2942255) is (4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate.
What is the SMILES notation for (4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate?
The canonical SMILES for (4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate is O=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate?
The InChIKey is SJCYLWXKDQKPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrNO4/c27-14-9-11-15(12-10-14)32-20(29)13-28-25(30)23-21-16-5-1-2-6-17(16)22(24(23)26(28)31)19-8-4-3-7-18(19)21/h1-12,21-24H,13H2.
What are the key properties of (4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate?
(4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate has a molecular weight of 488.34 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate is sourced from PubChem (CID 2942255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).