bis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate

C39H28Cl2F2N2O5 — CID 91593705

IUPACbis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate
SMILESO=C(OCc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1)OCc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1
InChIInChI=1S/C39H28Cl2F2N2O5/c40-33-13-9-31(35(42)17-33)21-44-19-29(11-15-37(44)46)27-5-1-25(2-6-27)23-49-39(48)50-24-26-3-7-28(8-4-26)30-12-16-38(47)45(20-30)22-32-10-14-34(41)18-36(32)43/h1-20H,21-24H2
InChIKeyUFCBUEGIRXOZSL-UHFFFAOYSA-N
MW713.56 g/mol
LogP8.88
Rot. Bonds10

About bis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate

bis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate (PubChem CID 91593705) has the molecular formula C39H28Cl2F2N2O5 and a molecular weight of 713.56 g/mol. Its IUPAC name is bis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate.

Molecular Properties

Compound Namebis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate
PubChem CID91593705
Molecular FormulaC39H28Cl2F2N2O5
Molecular Weight713.56 g/mol
Exact Mass712.13
IUPAC Namebis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate
SMILESO=C(OCc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1)OCc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1
InChIInChI=1S/C39H28Cl2F2N2O5/c40-33-13-9-31(35(42)17-33)21-44-19-29(11-15-37(44)46)27-5-1-25(2-6-27)23-49-39(48)50-24-26-3-7-28(8-4-26)30-12-16-38(47)45(20-30)22-32-10-14-34(41)18-36(32)43/h1-20H,21-24H2
InChIKeyUFCBUEGIRXOZSL-UHFFFAOYSA-N
XLogP8.88
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.56
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[1-[(4-Chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate
CID 123881353
1-(4-chlorobenzyl)-5-(4-(ethoxymethyl)phenyl)pyridin-2(1H)-one
CID 58966957
1-[(4-Chlorophenyl)methyl]-5-[4-(methoxymethyl)phenyl]pyridin-2-one
CID 69445842
1-[(4-Chlorophenyl)methyl]-5-[4-(phenylmethoxymethyl)phenyl]pyridin-2-one
CID 69445908

Frequently Asked Questions

What is the IUPAC name of bis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate?
The IUPAC name of bis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate (CID 91593705) is bis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate.
What is the SMILES notation for bis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate?
The canonical SMILES for bis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate is O=C(OCc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1)OCc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1.
What is the InChIKey of bis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate?
The InChIKey is UFCBUEGIRXOZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28Cl2F2N2O5/c40-33-13-9-31(35(42)17-33)21-44-19-29(11-15-37(44)46)27-5-1-25(2-6-27)23-49-39(48)50-24-26-3-7-28(8-4-26)30-12-16-38(47)45(20-30)22-32-10-14-34(41)18-36(32)43/h1-20H,21-24H2.
What are the key properties of bis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate?
bis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate has a molecular weight of 713.56 g/mol, XLogP of 8.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl] carbonate is sourced from PubChem (CID 91593705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).