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

C28H22ClFN2O4 — CID 136622779

IUPAC[4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate
SMILESCc1cc(/C(CC(c2ccc(-c3ccc(OC(=O)O)cc3)cc2)c2ccc(Cl)cc2F)=N/O)ccn1
InChIInChI=1S/C28H22ClFN2O4/c1-17-14-21(12-13-31-17)27(32-35)16-25(24-11-8-22(29)15-26(24)30)20-4-2-18(3-5-20)19-6-9-23(10-7-19)36-28(33)34/h2-15,25,35H,16H2,1H3,(H,33,34)/b32-27+
InChIKeyPMIWHWLIWZNTJX-QVAGMWBUSA-N
MW504.95 g/mol
LogP7.31
Rot. Bonds7

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

[4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 136622779) has the molecular formula C28H22ClFN2O4 and a molecular weight of 504.95 g/mol. Its IUPAC name is [4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate
PubChem CID136622779
Molecular FormulaC28H22ClFN2O4
Molecular Weight504.95 g/mol
Exact Mass504.13
IUPAC Name[4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate
SMILESCc1cc(/C(CC(c2ccc(-c3ccc(OC(=O)O)cc3)cc2)c2ccc(Cl)cc2F)=N/O)ccn1
InChIInChI=1S/C28H22ClFN2O4/c1-17-14-21(12-13-31-17)27(32-35)16-25(24-11-8-22(29)15-26(24)30)20-4-2-18(3-5-20)19-6-9-23(10-7-19)36-28(33)34/h2-15,25,35H,16H2,1H3,(H,33,34)/b32-27+
InChIKeyPMIWHWLIWZNTJX-QVAGMWBUSA-N
XLogP7.31
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.95
LogP ≤ 57.31
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-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate (CID 136622779) is [4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate is Cc1cc(/C(CC(c2ccc(-c3ccc(OC(=O)O)cc3)cc2)c2ccc(Cl)cc2F)=N/O)ccn1.
What is the InChIKey of [4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is PMIWHWLIWZNTJX-QVAGMWBUSA-N. The full InChI is InChI=1S/C28H22ClFN2O4/c1-17-14-21(12-13-31-17)27(32-35)16-25(24-11-8-22(29)15-26(24)30)20-4-2-18(3-5-20)19-6-9-23(10-7-19)36-28(33)34/h2-15,25,35H,16H2,1H3,(H,33,34)/b32-27+.
What are the key properties of [4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate?
[4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 504.95 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 136622779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).