bis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate

C49H46Cl2F2O7 — CID 90258232

IUPACbis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate
SMILESCC1(C)OC(C)(C)C(OC(=O)OC2=C(c3cc(-c4ccc(Cl)cc4F)ccc3C3CC3)C(=O)C(C)(C)OC2(C)C)=C(c2cc(-c3ccc(Cl)cc3F)ccc2C2CC2)C1=O
InChIInChI=1S/C49H46Cl2F2O7/c1-46(2)41(54)39(35-21-27(13-17-31(35)25-9-10-25)33-19-15-29(50)23-37(33)52)43(48(5,6)59-46)57-45(56)58-44-40(42(55)47(3,4)60-49(44,7)8)36-22-28(14-18-32(36)26-11-12-26)34-20-16-30(51)24-38(34)53/h13-26H,9-12H2,1-8H3
InChIKeyASATXURAXFQABT-UHFFFAOYSA-N
MW855.80 g/mol
LogP12.95
Rot. Bonds8

About bis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate

bis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate (PubChem CID 90258232) has the molecular formula C49H46Cl2F2O7 and a molecular weight of 855.80 g/mol. Its IUPAC name is bis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate.

Molecular Properties

Compound Namebis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate
PubChem CID90258232
Molecular FormulaC49H46Cl2F2O7
Molecular Weight855.80 g/mol
Exact Mass854.26
IUPAC Namebis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate
SMILESCC1(C)OC(C)(C)C(OC(=O)OC2=C(c3cc(-c4ccc(Cl)cc4F)ccc3C3CC3)C(=O)C(C)(C)OC2(C)C)=C(c2cc(-c3ccc(Cl)cc3F)ccc2C2CC2)C1=O
InChIInChI=1S/C49H46Cl2F2O7/c1-46(2)41(54)39(35-21-27(13-17-31(35)25-9-10-25)33-19-15-29(50)23-37(33)52)43(48(5,6)59-46)57-45(56)58-44-40(42(55)47(3,4)60-49(44,7)8)36-22-28(14-18-32(36)26-11-12-26)34-20-16-30(51)24-38(34)53/h13-26H,9-12H2,1-8H3
InChIKeyASATXURAXFQABT-UHFFFAOYSA-N
XLogP12.95
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.80
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate?
The IUPAC name of bis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate (CID 90258232) is bis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate.
What is the SMILES notation for bis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate?
The canonical SMILES for bis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate is CC1(C)OC(C)(C)C(OC(=O)OC2=C(c3cc(-c4ccc(Cl)cc4F)ccc3C3CC3)C(=O)C(C)(C)OC2(C)C)=C(c2cc(-c3ccc(Cl)cc3F)ccc2C2CC2)C1=O.
What is the InChIKey of bis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate?
The InChIKey is ASATXURAXFQABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46Cl2F2O7/c1-46(2)41(54)39(35-21-27(13-17-31(35)25-9-10-25)33-19-15-29(50)23-37(33)52)43(48(5,6)59-46)57-45(56)58-44-40(42(55)47(3,4)60-49(44,7)8)36-22-28(14-18-32(36)26-11-12-26)34-20-16-30(51)24-38(34)53/h13-26H,9-12H2,1-8H3.
What are the key properties of bis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate?
bis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate has a molecular weight of 855.80 g/mol, XLogP of 12.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyl-5-oxopyran-3-yl] carbonate is sourced from PubChem (CID 90258232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).