methyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate

C36H26F2O3 — CID 68528071

IUPACmethyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate
SMILESCOC(=O)c1ccc2c3c(c4c(c2c1)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C4)C(C)(C)c1ccccc1-3
InChIInChI=1S/C36H26F2O3/c1-35(2)30-7-5-4-6-27(30)31-26-17-8-21(34(39)40-3)20-29(26)33-28(32(31)35)18-19-36(41-33,22-9-13-24(37)14-10-22)23-11-15-25(38)16-12-23/h4-20H,1-3H3
InChIKeyDNGALKHTZJBZGD-UHFFFAOYSA-N
MW544.60 g/mol
LogP8.56
Rot. Bonds3

About methyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate

methyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate (PubChem CID 68528071) has the molecular formula C36H26F2O3 and a molecular weight of 544.60 g/mol. Its IUPAC name is methyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate
PubChem CID68528071
Molecular FormulaC36H26F2O3
Molecular Weight544.60 g/mol
Exact Mass544.19
IUPAC Namemethyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate
SMILESCOC(=O)c1ccc2c3c(c4c(c2c1)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C4)C(C)(C)c1ccccc1-3
InChIInChI=1S/C36H26F2O3/c1-35(2)30-7-5-4-6-27(30)31-26-17-8-21(34(39)40-3)20-29(26)33-28(32(31)35)18-19-36(41-33,22-9-13-24(37)14-10-22)23-11-15-25(38)16-12-23/h4-20H,1-3H3
InChIKeyDNGALKHTZJBZGD-UHFFFAOYSA-N
XLogP8.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate?
The IUPAC name of methyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate (CID 68528071) is methyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate.
What is the SMILES notation for methyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate?
The canonical SMILES for methyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate is COC(=O)c1ccc2c3c(c4c(c2c1)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C4)C(C)(C)c1ccccc1-3.
What is the InChIKey of methyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate?
The InChIKey is DNGALKHTZJBZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F2O3/c1-35(2)30-7-5-4-6-27(30)31-26-17-8-21(34(39)40-3)20-29(26)33-28(32(31)35)18-19-36(41-33,22-9-13-24(37)14-10-22)23-11-15-25(38)16-12-23/h4-20H,1-3H3.
What are the key properties of methyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate?
methyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate has a molecular weight of 544.60 g/mol, XLogP of 8.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-10-carboxylate is sourced from PubChem (CID 68528071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).