[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate

C39H30Br2N2O9 — CID 19645792

IUPAC[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
SMILESCC(C)CC(C(=O)OCC(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)N1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C39H30Br2N2O9/c1-21(2)19-30(37(48)51-20-31(44)22-13-17-25(18-14-22)52-36(47)23-11-15-24(16-12-23)43(49)50)42-34(45)32-33(35(42)46)39(41)27-8-4-3-7-26(27)38(32,40)28-9-5-6-10-29(28)39/h3-18,21,30,32-33H,19-20H2,1-2H3
InChIKeyJEHOAXRLASIHHJ-UHFFFAOYSA-N
MW830.48 g/mol
LogP6.86
Rot. Bonds10

About [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate

[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate (PubChem CID 19645792) has the molecular formula C39H30Br2N2O9 and a molecular weight of 830.48 g/mol. Its IUPAC name is [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
PubChem CID19645792
Molecular FormulaC39H30Br2N2O9
Molecular Weight830.48 g/mol
Exact Mass828.03
IUPAC Name[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
SMILESCC(C)CC(C(=O)OCC(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)N1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C39H30Br2N2O9/c1-21(2)19-30(37(48)51-20-31(44)22-13-17-25(18-14-22)52-36(47)23-11-15-24(16-12-23)43(49)50)42-34(45)32-33(35(42)46)39(41)27-8-4-3-7-26(27)38(32,40)28-9-5-6-10-29(28)39/h3-18,21,30,32-33H,19-20H2,1-2H3
InChIKeyJEHOAXRLASIHHJ-UHFFFAOYSA-N
XLogP6.86
TPSA150.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.48
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate with MolForge

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Related Compounds

[4-[2-[(2S)-2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate
CID 19645758
[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
CID 19645796
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoate
CID 7121979
[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate
CID 19645812
(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 2902348
[4-[2-[4-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19645771
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] 2-methoxybenzoate
CID 19645428
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1311205
[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19645997
[2-(4-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 124720676
[2-(4-nitrophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 98123135

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate (CID 19645792) is [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate is CC(C)CC(C(=O)OCC(=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1)N1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21.
What is the InChIKey of [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate?
The InChIKey is JEHOAXRLASIHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30Br2N2O9/c1-21(2)19-30(37(48)51-20-31(44)22-13-17-25(18-14-22)52-36(47)23-11-15-24(16-12-23)43(49)50)42-34(45)32-33(35(42)46)39(41)27-8-4-3-7-26(27)38(32,40)28-9-5-6-10-29(28)39/h3-18,21,30,32-33H,19-20H2,1-2H3.
What are the key properties of [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate?
[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate has a molecular weight of 830.48 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 19645792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).