methyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate

C22H14Cl2N2O3 — CID 71099937

IUPACmethyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3cccnc3)oc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H14Cl2N2O3/c1-28-22(27)14-6-4-13(5-7-14)19-20(15-8-9-17(23)18(24)11-15)29-21(26-19)16-3-2-10-25-12-16/h2-12H,1H3
InChIKeyLUTMEOBLXPCNHU-UHFFFAOYSA-N
MW425.27 g/mol
LogP6.16
Rot. Bonds4

About methyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate

methyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate (PubChem CID 71099937) has the molecular formula C22H14Cl2N2O3 and a molecular weight of 425.27 g/mol. Its IUPAC name is methyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate
PubChem CID71099937
Molecular FormulaC22H14Cl2N2O3
Molecular Weight425.27 g/mol
Exact Mass424.04
IUPAC Namemethyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3cccnc3)oc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C22H14Cl2N2O3/c1-28-22(27)14-6-4-13(5-7-14)19-20(15-8-9-17(23)18(24)11-15)29-21(26-19)16-3-2-10-25-12-16/h2-12H,1H3
InChIKeyLUTMEOBLXPCNHU-UHFFFAOYSA-N
XLogP6.16
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.27
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate with MolForge

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Related Compounds

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzamide
CID 71099933
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide
CID 18613847
methyl 4-([1,3]oxazolo[4,5-c]pyridin-2-yl)benzoate
CID 66864810
methyl 2-pyridin-3-yl-1,3-benzoxazole-7-carboxylate
CID 66621160
methyl 4-methoxy-3-pyridin-3-ylbenzoate
CID 46317451
dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953675
5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazole
CID 71026476
(111C)methyl pyridine-3-carboxylate
CID 11309537
methyl 4-furo[3,2-c]pyridin-2-ylbenzoate
CID 54351307
4-methoxycarbonyl-2-pyridin-3-ylbenzoate
CID 170994448
methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
CID 10409472

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate?
The IUPAC name of methyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate (CID 71099937) is methyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate is COC(=O)c1ccc(-c2nc(-c3cccnc3)oc2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate?
The InChIKey is LUTMEOBLXPCNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O3/c1-28-22(27)14-6-4-13(5-7-14)19-20(15-8-9-17(23)18(24)11-15)29-21(26-19)16-3-2-10-25-12-16/h2-12H,1H3.
What are the key properties of methyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate?
methyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate has a molecular weight of 425.27 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3,4-dichlorophenyl)-2-pyridin-3-yl-1,3-oxazol-4-yl]benzoate is sourced from PubChem (CID 71099937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).