methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate

C18H15ClN2O4 — CID 55670977

IUPACmethyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CC(c3ccccc3)=NO2)ccc1Cl
InChIInChI=1S/C18H15ClN2O4/c1-24-18(23)13-9-12(7-8-14(13)19)20-17(22)16-10-15(21-25-16)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,20,22)
InChIKeyAIEDDLHPVSZBPW-UHFFFAOYSA-N
MW358.78 g/mol
LogP3.26
Rot. Bonds4

About methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate

methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate (PubChem CID 55670977) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate
PubChem CID55670977
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Namemethyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CC(c3ccccc3)=NO2)ccc1Cl
InChIInChI=1S/C18H15ClN2O4/c1-24-18(23)13-9-12(7-8-14(13)19)20-17(22)16-10-15(21-25-16)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,20,22)
InChIKeyAIEDDLHPVSZBPW-UHFFFAOYSA-N
XLogP3.26
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate (CID 55670977) is methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate is COC(=O)c1cc(NC(=O)C2CC(c3ccccc3)=NO2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate?
The InChIKey is AIEDDLHPVSZBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-24-18(23)13-9-12(7-8-14(13)19)20-17(22)16-10-15(21-25-16)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,20,22).
What are the key properties of methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate?
methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate has a molecular weight of 358.78 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 55670977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).