17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate

C39H22Br2O5 — CID 159293965

IUPAC17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate
SMILESCOC(=O)c1cc(Br)ccc1-c1cccc2oc3ccccc3c12.O=C1c2cc(Br)ccc2-c2c1ccc1oc3ccccc3c21
InChIInChI=1S/C20H13BrO3.C19H9BrO2/c1-23-20(22)16-11-12(21)9-10-13(16)14-6-4-8-18-19(14)15-5-2-3-7-17(15)24-18;20-10-5-6-11-14(9-10)19(21)13-7-8-16-18(17(11)13)12-3-1-2-4-15(12)22-16/h2-11H,1H3;1-9H
InChIKeyLAMCRHMNURTXRY-UHFFFAOYSA-N
MW730.41 g/mol
LogP11.36
Rot. Bonds2

About 17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate

17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate (PubChem CID 159293965) has the molecular formula C39H22Br2O5 and a molecular weight of 730.41 g/mol. Its IUPAC name is 17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate.

Molecular Properties

Compound Name17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate
PubChem CID159293965
Molecular FormulaC39H22Br2O5
Molecular Weight730.41 g/mol
Exact Mass727.98
IUPAC Name17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate
SMILESCOC(=O)c1cc(Br)ccc1-c1cccc2oc3ccccc3c12.O=C1c2cc(Br)ccc2-c2c1ccc1oc3ccccc3c21
InChIInChI=1S/C20H13BrO3.C19H9BrO2/c1-23-20(22)16-11-12(21)9-10-13(16)14-6-4-8-18-19(14)15-5-2-3-7-17(15)24-18;20-10-5-6-11-14(9-10)19(21)13-7-8-16-18(17(11)13)12-3-1-2-4-15(12)22-16/h2-11H,1H3;1-9H
InChIKeyLAMCRHMNURTXRY-UHFFFAOYSA-N
XLogP11.36
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.41
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate?
The IUPAC name of 17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate (CID 159293965) is 17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate.
What is the SMILES notation for 17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate?
The canonical SMILES for 17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate is COC(=O)c1cc(Br)ccc1-c1cccc2oc3ccccc3c12.O=C1c2cc(Br)ccc2-c2c1ccc1oc3ccccc3c21.
What is the InChIKey of 17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate?
The InChIKey is LAMCRHMNURTXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrO3.C19H9BrO2/c1-23-20(22)16-11-12(21)9-10-13(16)14-6-4-8-18-19(14)15-5-2-3-7-17(15)24-18;20-10-5-6-11-14(9-10)19(21)13-7-8-16-18(17(11)13)12-3-1-2-4-15(12)22-16/h2-11H,1H3;1-9H.
What are the key properties of 17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate?
17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate has a molecular weight of 730.41 g/mol, XLogP of 11.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-one;methyl 5-bromo-2-dibenzofuran-1-ylbenzoate is sourced from PubChem (CID 159293965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).