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

C20H15ClFNO4 — CID 123881353

IUPAC[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate
SMILESO=C(O)OCc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1
InChIInChI=1S/C20H15ClFNO4/c21-17-7-5-16(18(22)9-17)11-23-10-15(6-8-19(23)24)14-3-1-13(2-4-14)12-27-20(25)26/h1-10H,11-12H2,(H,25,26)
InChIKeyWUCOUIPAFCXEHN-UHFFFAOYSA-N
MW387.79 g/mol
LogP4.55
Rot. Bonds5

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

[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate (PubChem CID 123881353) has the molecular formula C20H15ClFNO4 and a molecular weight of 387.79 g/mol. Its IUPAC name is [4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate
PubChem CID123881353
Molecular FormulaC20H15ClFNO4
Molecular Weight387.79 g/mol
Exact Mass387.07
IUPAC Name[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate
SMILESO=C(O)OCc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1
InChIInChI=1S/C20H15ClFNO4/c21-17-7-5-16(18(22)9-17)11-23-10-15(6-8-19(23)24)14-3-1-13(2-4-14)12-27-20(25)26/h1-10H,11-12H2,(H,25,26)
InChIKeyWUCOUIPAFCXEHN-UHFFFAOYSA-N
XLogP4.55
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate?
The IUPAC name of [4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate (CID 123881353) is [4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate.
What is the SMILES notation for [4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate?
The canonical SMILES for [4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate is O=C(O)OCc1ccc(-c2ccc(=O)n(Cc3ccc(Cl)cc3F)c2)cc1.
What is the InChIKey of [4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate?
The InChIKey is WUCOUIPAFCXEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO4/c21-17-7-5-16(18(22)9-17)11-23-10-15(6-8-19(23)24)14-3-1-13(2-4-14)12-27-20(25)26/h1-10H,11-12H2,(H,25,26).
What are the key properties of [4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate?
[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate has a molecular weight of 387.79 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]phenyl]methyl hydrogen carbonate is sourced from PubChem (CID 123881353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).