[2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate

C30H26F2N2O5 — CID 90339578

IUPAC[2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(-c2ccc(C(C/C(=N\O)c3ccc(=O)n(C)c3)c3ccccc3C)c(F)c2)cc1F
InChIInChI=1S/C30H26F2N2O5/c1-18-6-4-5-7-22(18)24(16-27(33-37)21-10-13-29(35)34(2)17-21)23-11-8-19(14-25(23)31)20-9-12-28(26(32)15-20)39-30(36)38-3/h4-15,17,24,37H,16H2,1-3H3/b33-27+
InChIKeyGURQPAMJWGZJJJ-MUGXBBEHSA-N
MW532.54 g/mol
LogP6.18
Rot. Bonds7

About [2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate

[2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate (PubChem CID 90339578) has the molecular formula C30H26F2N2O5 and a molecular weight of 532.54 g/mol. Its IUPAC name is [2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate
PubChem CID90339578
Molecular FormulaC30H26F2N2O5
Molecular Weight532.54 g/mol
Exact Mass532.18
IUPAC Name[2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(-c2ccc(C(C/C(=N\O)c3ccc(=O)n(C)c3)c3ccccc3C)c(F)c2)cc1F
InChIInChI=1S/C30H26F2N2O5/c1-18-6-4-5-7-22(18)24(16-27(33-37)21-10-13-29(35)34(2)17-21)23-11-8-19(14-25(23)31)20-9-12-28(26(32)15-20)39-30(36)38-3/h4-15,17,24,37H,16H2,1-3H3/b33-27+
InChIKeyGURQPAMJWGZJJJ-MUGXBBEHSA-N
XLogP6.18
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate?
The IUPAC name of [2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate (CID 90339578) is [2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate.
What is the SMILES notation for [2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate?
The canonical SMILES for [2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate is COC(=O)Oc1ccc(-c2ccc(C(C/C(=N\O)c3ccc(=O)n(C)c3)c3ccccc3C)c(F)c2)cc1F.
What is the InChIKey of [2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate?
The InChIKey is GURQPAMJWGZJJJ-MUGXBBEHSA-N. The full InChI is InChI=1S/C30H26F2N2O5/c1-18-6-4-5-7-22(18)24(16-27(33-37)21-10-13-29(35)34(2)17-21)23-11-8-19(14-25(23)31)20-9-12-28(26(32)15-20)39-30(36)38-3/h4-15,17,24,37H,16H2,1-3H3/b33-27+.
What are the key properties of [2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate?
[2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate has a molecular weight of 532.54 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[3-fluoro-4-[(3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] methyl carbonate is sourced from PubChem (CID 90339578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).