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

C29H26N2O5 — CID 90339580

IUPAC[4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate
SMILESCc1ccccc1[C@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(OC(=O)O)cc2)cc1
InChIInChI=1S/C29H26N2O5/c1-19-5-3-4-6-25(19)26(17-27(30-35)23-13-16-28(32)31(2)18-23)22-9-7-20(8-10-22)21-11-14-24(15-12-21)36-29(33)34/h3-16,18,26,35H,17H2,1-2H3,(H,33,34)/b30-27+/t26-/m1/s1
InChIKeyCHITVPYLXMWDTL-XWGMSIGLSA-N
MW482.54 g/mol
LogP5.82
Rot. Bonds7

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

[4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 90339580) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate
PubChem CID90339580
Molecular FormulaC29H26N2O5
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Name[4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate
SMILESCc1ccccc1[C@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(OC(=O)O)cc2)cc1
InChIInChI=1S/C29H26N2O5/c1-19-5-3-4-6-25(19)26(17-27(30-35)23-13-16-28(32)31(2)18-23)22-9-7-20(8-10-22)21-11-14-24(15-12-21)36-29(33)34/h3-16,18,26,35H,17H2,1-2H3,(H,33,34)/b30-27+/t26-/m1/s1
InChIKeyCHITVPYLXMWDTL-XWGMSIGLSA-N
XLogP5.82
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate (CID 90339580) is [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate is Cc1ccccc1[C@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(OC(=O)O)cc2)cc1.
What is the InChIKey of [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is CHITVPYLXMWDTL-XWGMSIGLSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-19-5-3-4-6-25(19)26(17-27(30-35)23-13-16-28(32)31(2)18-23)22-9-7-20(8-10-22)21-11-14-24(15-12-21)36-29(33)34/h3-16,18,26,35H,17H2,1-2H3,(H,33,34)/b30-27+/t26-/m1/s1.
What are the key properties of [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate?
[4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 482.54 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 90339580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).