[7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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

C56H51BrClNO8 — CID 88911570

IUPAC[7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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
SMILESCOc1ccc(C(CC(=O)CCc2cc3c(c(Cl)c2OC(=O)C(C)(C)C)Oc2c(cc4c5c2CCCN5CCC4)C32OC(=O)c3ccc(Br)cc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C56H51BrClNO8/c1-54(2,3)53(62)66-49-34(15-21-39(60)32-55(35-12-7-6-8-13-35,36-16-22-40(63-4)23-17-36)37-18-24-41(64-5)25-19-37)30-46-51(47(49)58)65-50-43-14-10-28-59-27-9-11-33(48(43)59)29-45(50)56(46)44-31-38(57)20-26-42(44)52(61)67-56/h6-8,12-13,16-20,22-26,29-31H,9-11,14-15,21,27-28,32H2,1-5H3
InChIKeyBYIRYECYRVYDBI-UHFFFAOYSA-N
MW981.38 g/mol
LogP12.26
Rot. Bonds11

About [7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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

[7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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 88911570) has the molecular formula C56H51BrClNO8 and a molecular weight of 981.38 g/mol. Its IUPAC name is [7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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[7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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 CID88911570
Molecular FormulaC56H51BrClNO8
Molecular Weight981.38 g/mol
Exact Mass979.25
IUPAC Name[7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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
SMILESCOc1ccc(C(CC(=O)CCc2cc3c(c(Cl)c2OC(=O)C(C)(C)C)Oc2c(cc4c5c2CCCN5CCC4)C32OC(=O)c3ccc(Br)cc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C56H51BrClNO8/c1-54(2,3)53(62)66-49-34(15-21-39(60)32-55(35-12-7-6-8-13-35,36-16-22-40(63-4)23-17-36)37-18-24-41(64-5)25-19-37)30-46-51(47(49)58)65-50-43-14-10-28-59-27-9-11-33(48(43)59)29-45(50)56(46)44-31-38(57)20-26-42(44)52(61)67-56/h6-8,12-13,16-20,22-26,29-31H,9-11,14-15,21,27-28,32H2,1-5H3
InChIKeyBYIRYECYRVYDBI-UHFFFAOYSA-N
XLogP12.26
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.38
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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 [7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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 [7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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 88911570) is [7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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 [7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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 [7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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 COc1ccc(C(CC(=O)CCc2cc3c(c(Cl)c2OC(=O)C(C)(C)C)Oc2c(cc4c5c2CCCN5CCC4)C32OC(=O)c3ccc(Br)cc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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 BYIRYECYRVYDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51BrClNO8/c1-54(2,3)53(62)66-49-34(15-21-39(60)32-55(35-12-7-6-8-13-35,36-16-22-40(63-4)23-17-36)37-18-24-41(64-5)25-19-37)30-46-51(47(49)58)65-50-43-14-10-28-59-27-9-11-33(48(43)59)29-45(50)56(46)44-31-38(57)20-26-42(44)52(61)67-56/h6-8,12-13,16-20,22-26,29-31H,9-11,14-15,21,27-28,32H2,1-5H3.
What are the key properties of [7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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?
[7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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 981.38 g/mol, XLogP of 12.26, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7'-[5,5-bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[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 88911570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).