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

C29H24ClFN2O4 — CID 136622767

IUPAC[4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylphenyl] hydrogen carbonate
SMILESCc1cc(/C(CC(c2ccc(-c3ccc(OC(=O)O)cc3C)cc2)c2ccc(Cl)cc2F)=N/O)ccn1
InChIInChI=1S/C29H24ClFN2O4/c1-17-13-23(37-29(34)35)8-10-24(17)19-3-5-20(6-4-19)26(25-9-7-22(30)15-27(25)31)16-28(33-36)21-11-12-32-18(2)14-21/h3-15,26,36H,16H2,1-2H3,(H,34,35)/b33-28+
InChIKeyFPUSTGWTBRFCQV-PJJLUWSFSA-N
MW518.97 g/mol
LogP7.62
Rot. Bonds7

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

[4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylphenyl] hydrogen carbonate (PubChem CID 136622767) has the molecular formula C29H24ClFN2O4 and a molecular weight of 518.97 g/mol. Its IUPAC name is [4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylphenyl] hydrogen carbonate
PubChem CID136622767
Molecular FormulaC29H24ClFN2O4
Molecular Weight518.97 g/mol
Exact Mass518.14
IUPAC Name[4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylphenyl] hydrogen carbonate
SMILESCc1cc(/C(CC(c2ccc(-c3ccc(OC(=O)O)cc3C)cc2)c2ccc(Cl)cc2F)=N/O)ccn1
InChIInChI=1S/C29H24ClFN2O4/c1-17-13-23(37-29(34)35)8-10-24(17)19-3-5-20(6-4-19)26(25-9-7-22(30)15-27(25)31)16-28(33-36)21-11-12-32-18(2)14-21/h3-15,26,36H,16H2,1-2H3,(H,34,35)/b33-28+
InChIKeyFPUSTGWTBRFCQV-PJJLUWSFSA-N
XLogP7.62
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 57.62
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]-3-methylphenyl] hydrogen carbonate?
The IUPAC name of [4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylphenyl] hydrogen carbonate (CID 136622767) is [4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylphenyl] 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]-3-methylphenyl] hydrogen carbonate?
The canonical SMILES for [4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylphenyl] hydrogen carbonate is Cc1cc(/C(CC(c2ccc(-c3ccc(OC(=O)O)cc3C)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]-3-methylphenyl] hydrogen carbonate?
The InChIKey is FPUSTGWTBRFCQV-PJJLUWSFSA-N. The full InChI is InChI=1S/C29H24ClFN2O4/c1-17-13-23(37-29(34)35)8-10-24(17)19-3-5-20(6-4-19)26(25-9-7-22(30)15-27(25)31)16-28(33-36)21-11-12-32-18(2)14-21/h3-15,26,36H,16H2,1-2H3,(H,34,35)/b33-28+.
What are the key properties of [4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylphenyl] hydrogen carbonate?
[4-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]-3-methylphenyl] hydrogen carbonate has a molecular weight of 518.97 g/mol, XLogP of 7.62, 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]-3-methylphenyl] hydrogen carbonate is sourced from PubChem (CID 136622767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).