[4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate

C28H21ClF2N2O4 — CID 136622737

IUPAC[4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate
SMILESCc1cc(/C(C[C@H](c2ccc(-c3ccc(OC(=O)O)c(F)c3)cc2)c2ccc(Cl)cc2F)=N/O)ccn1
InChIInChI=1S/C28H21ClF2N2O4/c1-16-12-20(10-11-32-16)26(33-36)15-23(22-8-7-21(29)14-24(22)30)18-4-2-17(3-5-18)19-6-9-27(25(31)13-19)37-28(34)35/h2-14,23,36H,15H2,1H3,(H,34,35)/b33-26+/t23-/m1/s1
InChIKeyIYMXBIPENBYSAG-LYIPYVBDSA-N
MW522.94 g/mol
LogP7.45
Rot. Bonds7

About [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate

[4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate (PubChem CID 136622737) has the molecular formula C28H21ClF2N2O4 and a molecular weight of 522.94 g/mol. Its IUPAC name is [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate
PubChem CID136622737
Molecular FormulaC28H21ClF2N2O4
Molecular Weight522.94 g/mol
Exact Mass522.12
IUPAC Name[4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate
SMILESCc1cc(/C(C[C@H](c2ccc(-c3ccc(OC(=O)O)c(F)c3)cc2)c2ccc(Cl)cc2F)=N/O)ccn1
InChIInChI=1S/C28H21ClF2N2O4/c1-16-12-20(10-11-32-16)26(33-36)15-23(22-8-7-21(29)14-24(22)30)18-4-2-17(3-5-18)19-6-9-27(25(31)13-19)37-28(34)35/h2-14,23,36H,15H2,1H3,(H,34,35)/b33-26+/t23-/m1/s1
InChIKeyIYMXBIPENBYSAG-LYIPYVBDSA-N
XLogP7.45
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate?
The IUPAC name of [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate (CID 136622737) is [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate.
What is the SMILES notation for [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate?
The canonical SMILES for [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate is Cc1cc(/C(C[C@H](c2ccc(-c3ccc(OC(=O)O)c(F)c3)cc2)c2ccc(Cl)cc2F)=N/O)ccn1.
What is the InChIKey of [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate?
The InChIKey is IYMXBIPENBYSAG-LYIPYVBDSA-N. The full InChI is InChI=1S/C28H21ClF2N2O4/c1-16-12-20(10-11-32-16)26(33-36)15-23(22-8-7-21(29)14-24(22)30)18-4-2-17(3-5-18)19-6-9-27(25(31)13-19)37-28(34)35/h2-14,23,36H,15H2,1H3,(H,34,35)/b33-26+/t23-/m1/s1.
What are the key properties of [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate?
[4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate has a molecular weight of 522.94 g/mol, XLogP of 7.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(1R,3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-2-fluorophenyl] hydrogen carbonate is sourced from PubChem (CID 136622737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).