[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

C36H24Br3NO7 — CID 19645796

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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
SMILESCC(C(=O)OCC(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1)N1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C36H24Br3NO7/c1-19(33(44)46-18-28(41)20-12-16-23(17-13-20)47-34(45)21-10-14-22(37)15-11-21)40-31(42)29-30(32(40)43)36(39)25-7-3-2-6-24(25)35(29,38)26-8-4-5-9-27(26)36/h2-17,19,29-30H,18H2,1H3
InChIKeySOUDUMDHCBBQRT-UHFFFAOYSA-N
MW822.30 g/mol
LogP6.69
Rot. Bonds7

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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate

[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 (PubChem CID 19645796) has the molecular formula C36H24Br3NO7 and a molecular weight of 822.30 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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate.

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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
PubChem CID19645796
Molecular FormulaC36H24Br3NO7
Molecular Weight822.30 g/mol
Exact Mass818.91
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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
SMILESCC(C(=O)OCC(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1)N1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C36H24Br3NO7/c1-19(33(44)46-18-28(41)20-12-16-23(17-13-20)47-34(45)21-10-14-22(37)15-11-21)40-31(42)29-30(32(40)43)36(39)25-7-3-2-6-24(25)35(29,38)26-8-4-5-9-27(26)36/h2-17,19,29-30H,18H2,1H3
InChIKeySOUDUMDHCBBQRT-UHFFFAOYSA-N
XLogP6.69
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.30
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate 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)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645792
[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
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-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 124713398
[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-[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
[4-[2-[2-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-methylbenzoate
CID 19645891
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
CID 19646139
[4-[2-[2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoyl]oxyacetyl]phenyl] 4-bromobenzoate
CID 19645510
[2-[4-(4-bromobenzoyl)oxyphenyl]-2-oxoethyl] (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 98280862
[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] benzoate
CID 19646141
[2-(4-bromophenyl)-2-oxoethyl] (2R)-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]-3-methylbutanoate
CID 7120896

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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate?
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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate (CID 19645796) 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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate.
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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate?
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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate is CC(C(=O)OCC(=O)c1ccc(OC(=O)c2ccc(Br)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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate?
The InChIKey is SOUDUMDHCBBQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Br3NO7/c1-19(33(44)46-18-28(41)20-12-16-23(17-13-20)47-34(45)21-10-14-22(37)15-11-21)40-31(42)29-30(32(40)43)36(39)25-7-3-2-6-24(25)35(29,38)26-8-4-5-9-27(26)36/h2-17,19,29-30H,18H2,1H3.
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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate?
[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 has a molecular weight of 822.30 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 19645796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).