methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate

C30H28N2O3 — CID 173039146

IUPACmethyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(C(C/C(=N/O)c3ccnc(C)c3)c3ccccc3C)c2)cc1
InChIInChI=1S/C30H28N2O3/c1-20-7-4-5-10-27(20)28(19-29(32-34)26-15-16-31-21(2)17-26)25-9-6-8-24(18-25)22-11-13-23(14-12-22)30(33)35-3/h4-18,28,34H,19H2,1-3H3/b32-29-
InChIKeySIBYVRVYLOMMQM-OVXWJCGASA-N
MW464.57 g/mol
LogP6.55
Rot. Bonds7

About methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate

methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate (PubChem CID 173039146) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate
PubChem CID173039146
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Namemethyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccc(C(C/C(=N/O)c3ccnc(C)c3)c3ccccc3C)c2)cc1
InChIInChI=1S/C30H28N2O3/c1-20-7-4-5-10-27(20)28(19-29(32-34)26-15-16-31-21(2)17-26)25-9-6-8-24(18-25)22-11-13-23(14-12-22)30(33)35-3/h4-18,28,34H,19H2,1-3H3/b32-29-
InChIKeySIBYVRVYLOMMQM-OVXWJCGASA-N
XLogP6.55
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.55
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate?
The IUPAC name of methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate (CID 173039146) is methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate is COC(=O)c1ccc(-c2cccc(C(C/C(=N/O)c3ccnc(C)c3)c3ccccc3C)c2)cc1.
What is the InChIKey of methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate?
The InChIKey is SIBYVRVYLOMMQM-OVXWJCGASA-N. The full InChI is InChI=1S/C30H28N2O3/c1-20-7-4-5-10-27(20)28(19-29(32-34)26-15-16-31-21(2)17-26)25-9-6-8-24(18-25)22-11-13-23(14-12-22)30(33)35-3/h4-18,28,34H,19H2,1-3H3/b32-29-.
What are the key properties of methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate?
methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate has a molecular weight of 464.57 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate is sourced from PubChem (CID 173039146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).