dimethyl 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(20),16,18-nonaene-10,18-dicarboxylate

C38H28F2O5 — CID 68526976

IUPACdimethyl 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(20),16,18-nonaene-10,18-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)c1c3c(c4cc(C(=O)OC)ccc4c1-2)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C3
InChIInChI=1S/C38H28F2O5/c1-37(2)31-20-22(36(42)44-4)6-16-28(31)32-27-15-5-21(35(41)43-3)19-30(27)34-29(33(32)37)17-18-38(45-34,23-7-11-25(39)12-8-23)24-9-13-26(40)14-10-24/h5-20H,1-4H3
InChIKeyNEVOXOKBJVMDKL-UHFFFAOYSA-N
MW602.63 g/mol
LogP8.35
Rot. Bonds4

About dimethyl 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(20),16,18-nonaene-10,18-dicarboxylate

dimethyl 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(20),16,18-nonaene-10,18-dicarboxylate (PubChem CID 68526976) has the molecular formula C38H28F2O5 and a molecular weight of 602.63 g/mol. Its IUPAC name is dimethyl 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(20),16,18-nonaene-10,18-dicarboxylate.

Molecular Properties

Compound Namedimethyl 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(20),16,18-nonaene-10,18-dicarboxylate
PubChem CID68526976
Molecular FormulaC38H28F2O5
Molecular Weight602.63 g/mol
Exact Mass602.19
IUPAC Namedimethyl 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(20),16,18-nonaene-10,18-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C)(C)c1c3c(c4cc(C(=O)OC)ccc4c1-2)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C3
InChIInChI=1S/C38H28F2O5/c1-37(2)31-20-22(36(42)44-4)6-16-28(31)32-27-15-5-21(35(41)43-3)19-30(27)34-29(33(32)37)17-18-38(45-34,23-7-11-25(39)12-8-23)24-9-13-26(40)14-10-24/h5-20H,1-4H3
InChIKeyNEVOXOKBJVMDKL-UHFFFAOYSA-N
XLogP8.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 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(20),16,18-nonaene-10,18-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 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(20),16,18-nonaene-10,18-dicarboxylate?
The IUPAC name of dimethyl 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(20),16,18-nonaene-10,18-dicarboxylate (CID 68526976) is dimethyl 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(20),16,18-nonaene-10,18-dicarboxylate.
What is the SMILES notation for dimethyl 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(20),16,18-nonaene-10,18-dicarboxylate?
The canonical SMILES for dimethyl 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(20),16,18-nonaene-10,18-dicarboxylate is COC(=O)c1ccc2c(c1)C(C)(C)c1c3c(c4cc(C(=O)OC)ccc4c1-2)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C3.
What is the InChIKey of dimethyl 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(20),16,18-nonaene-10,18-dicarboxylate?
The InChIKey is NEVOXOKBJVMDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F2O5/c1-37(2)31-20-22(36(42)44-4)6-16-28(31)32-27-15-5-21(35(41)43-3)19-30(27)34-29(33(32)37)17-18-38(45-34,23-7-11-25(39)12-8-23)24-9-13-26(40)14-10-24/h5-20H,1-4H3.
What are the key properties of dimethyl 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(20),16,18-nonaene-10,18-dicarboxylate?
dimethyl 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(20),16,18-nonaene-10,18-dicarboxylate has a molecular weight of 602.63 g/mol, XLogP of 8.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 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(20),16,18-nonaene-10,18-dicarboxylate is sourced from PubChem (CID 68526976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).