Polo-like Kinase Inhibitor V

C18H19NO3 — CID 5245203

IUPAC[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate
SMILESCC1=CC=CC=C1C(=O)ON=C2C=C(C(=O)C=C2C)C(C)C
InChIInChI=1S/C18H19NO3/c1-11(2)15-10-16(13(4)9-17(15)20)19-22-18(21)14-8-6-5-7-12(14)3/h5-11H,1-4H3
InChIKeyCMOJHDQJJPIVEC-UHFFFAOYSA-N
MW297.30 g/mol
LogP3.90
Rot. Bonds4

About Polo-like Kinase Inhibitor V

Polo-like Kinase Inhibitor V (PubChem CID 5245203) has the molecular formula C18H19NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate.

Molecular Properties

Compound NamePolo-like Kinase Inhibitor V
PubChem CID5245203
Molecular FormulaC18H19NO3
Molecular Weight297.30 g/mol
Exact Mass297.14
IUPAC Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate
SMILESCC1=CC=CC=C1C(=O)ON=C2C=C(C(=O)C=C2C)C(C)C
InChIInChI=1S/C18H19NO3/c1-11(2)15-10-16(13(4)9-17(15)20)19-22-18(21)14-8-6-5-7-12(14)3/h5-11H,1-4H3
InChIKeyCMOJHDQJJPIVEC-UHFFFAOYSA-N
XLogP3.90
TPSA55.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity555

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-Cyclohexadiene-1,4-dione, 1,4-bis(O-benzoyloxime)
CID 67122
4-Phenyl-1H-2,3-benzoxazin-1-one
CID 262685
Poloxin
CID 9613592
1-[({[4-(Tert-butyl)cyclohexyliden]amino}oxy)carbonyl]-4-fluorobenzene
CID 1474470
(Propan-2-ylideneamino) 4-phenylbenzoate
CID 702521
(4-fluorophenyl)({[(1Z)-1-(4-methylphenyl)ethylidene]amino}oxy)methanone
CID 5396251
1-{[(4-Fluorobenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 5525181
1-{[(3-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9559952
1-{[(4-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9581709
1,2-Difluoro-4-{[(4-fluorobenzoyl)oxy]ethanimidoyl}benzene
CID 9583125
Poloxin-2
CID 44188683
Acetophenone o-benzoyloxime
CID 5900887

Frequently Asked Questions

What is the IUPAC name of Polo-like Kinase Inhibitor V?
The IUPAC name of Polo-like Kinase Inhibitor V (CID 5245203) is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate.
What is the SMILES notation for Polo-like Kinase Inhibitor V?
The canonical SMILES for Polo-like Kinase Inhibitor V is CC1=CC=CC=C1C(=O)ON=C2C=C(C(=O)C=C2C)C(C)C.
What is the InChIKey of Polo-like Kinase Inhibitor V?
The InChIKey is CMOJHDQJJPIVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11(2)15-10-16(13(4)9-17(15)20)19-22-18(21)14-8-6-5-7-12(14)3/h5-11H,1-4H3.
What are the key properties of Polo-like Kinase Inhibitor V?
Polo-like Kinase Inhibitor V has a molecular weight of 297.30 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Polo-like Kinase Inhibitor V is sourced from PubChem (CID 5245203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).