[6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate

C35H33BrClNO6 — CID 58925489

IUPAC[6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
SMILESCC(=O)CCc1cc2c(c(Cl)c1OC(=O)C(C)(C)C)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C35H33BrClNO6/c1-18(39)9-10-20-16-26-31(27(37)29(20)43-33(41)34(2,3)4)42-30-23-8-6-14-38-13-5-7-19(28(23)38)15-25(30)35(26)24-17-21(36)11-12-22(24)32(40)44-35/h11-12,15-17H,5-10,13-14H2,1-4H3
InChIKeyPZACHWPEOSPTEP-UHFFFAOYSA-N
MW679.01 g/mol
LogP7.84
Rot. Bonds4

About [6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate

[6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate (PubChem CID 58925489) has the molecular formula C35H33BrClNO6 and a molecular weight of 679.01 g/mol. Its IUPAC name is [6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
PubChem CID58925489
Molecular FormulaC35H33BrClNO6
Molecular Weight679.01 g/mol
Exact Mass677.12
IUPAC Name[6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
SMILESCC(=O)CCc1cc2c(c(Cl)c1OC(=O)C(C)(C)C)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C35H33BrClNO6/c1-18(39)9-10-20-16-26-31(27(37)29(20)43-33(41)34(2,3)4)42-30-23-8-6-14-38-13-5-7-19(28(23)38)15-25(30)35(26)24-17-21(36)11-12-22(24)32(40)44-35/h11-12,15-17H,5-10,13-14H2,1-4H3
InChIKeyPZACHWPEOSPTEP-UHFFFAOYSA-N
XLogP7.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.01
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate (CID 58925489) is [6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate is CC(=O)CCc1cc2c(c(Cl)c1OC(=O)C(C)(C)C)Oc1c(cc3c4c1CCCN4CCC3)C21OC(=O)c2ccc(Br)cc21.
What is the InChIKey of [6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate?
The InChIKey is PZACHWPEOSPTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BrClNO6/c1-18(39)9-10-20-16-26-31(27(37)29(20)43-33(41)34(2,3)4)42-30-23-8-6-14-38-13-5-7-19(28(23)38)15-25(30)35(26)24-17-21(36)11-12-22(24)32(40)44-35/h11-12,15-17H,5-10,13-14H2,1-4H3.
What are the key properties of [6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate?
[6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate has a molecular weight of 679.01 g/mol, XLogP of 7.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58925489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).