[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

C40H23Br2Cl2NO7 — CID 19645771

IUPAC[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
SMILESO=C(COC(=O)c1ccc(N2C(=O)C3C(C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)cc1)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C40H23Br2Cl2NO7/c41-39-26-5-1-2-6-27(26)40(42,29-8-4-3-7-28(29)39)34-33(39)35(47)45(36(34)48)24-14-9-22(10-15-24)37(49)51-20-32(46)21-11-16-25(17-12-21)52-38(50)23-13-18-30(43)31(44)19-23/h1-19,33-34H,20H2
InChIKeyKFTUEHJDXWAJOL-UHFFFAOYSA-N
MW860.34 g/mol
LogP8.66
Rot. Bonds7

About [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

[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 (PubChem CID 19645771) has the molecular formula C40H23Br2Cl2NO7 and a molecular weight of 860.34 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID19645771
Molecular FormulaC40H23Br2Cl2NO7
Molecular Weight860.34 g/mol
Exact Mass856.92
IUPAC Name[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
SMILESO=C(COC(=O)c1ccc(N2C(=O)C3C(C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)cc1)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C40H23Br2Cl2NO7/c41-39-26-5-1-2-6-27(26)40(42,29-8-4-3-7-28(29)39)34-33(39)35(47)45(36(34)48)24-14-9-22(10-15-24)37(49)51-20-32(46)21-11-16-25(17-12-21)52-38(50)23-13-18-30(43)31(44)19-23/h1-19,33-34H,20H2
InChIKeyKFTUEHJDXWAJOL-UHFFFAOYSA-N
XLogP8.66
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.34
LogP ≤ 58.66
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-[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 with MolForge

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Related Compounds

phenacyl 3-[(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]benzoate
CID 40735479
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126184459
[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-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19646054
[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
[4-[2-[4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoyl]oxyacetyl]phenyl] 4-methylbenzoate
CID 124678258
[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-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 1298893
[4-[2-[2-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19645593
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126185864
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(COC(=O)c1ccc(N2C(=O)C3C(C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)cc1)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [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?
The InChIKey is KFTUEHJDXWAJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23Br2Cl2NO7/c41-39-26-5-1-2-6-27(26)40(42,29-8-4-3-7-28(29)39)34-33(39)35(47)45(36(34)48)24-14-9-22(10-15-24)37(49)51-20-32(46)21-11-16-25(17-12-21)52-38(50)23-13-18-30(43)31(44)19-23/h1-19,33-34H,20H2.
What are the key properties of [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?
[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 has a molecular weight of 860.34 g/mol, XLogP of 8.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 19645771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).