methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate

C17H13ClN2O4 — CID 139676402

IUPACmethyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate
SMILESCO/N=C(\C(=O)OC)c1cccc2oc(-c3ccccc3Cl)nc12
InChIInChI=1S/C17H13ClN2O4/c1-22-17(21)15(20-23-2)11-7-5-9-13-14(11)19-16(24-13)10-6-3-4-8-12(10)18/h3-9H,1-2H3/b20-15-
InChIKeySVUGKRMVSSJNCS-HKWRFOASSA-N
MW344.75 g/mol
LogP3.67
Rot. Bonds4

About methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate

methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate (PubChem CID 139676402) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate
PubChem CID139676402
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Namemethyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate
SMILESCO/N=C(\C(=O)OC)c1cccc2oc(-c3ccccc3Cl)nc12
InChIInChI=1S/C17H13ClN2O4/c1-22-17(21)15(20-23-2)11-7-5-9-13-14(11)19-16(24-13)10-6-3-4-8-12(10)18/h3-9H,1-2H3/b20-15-
InChIKeySVUGKRMVSSJNCS-HKWRFOASSA-N
XLogP3.67
TPSA73.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 122415158
methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate
CID 122374310
4-bromo-2-(2-chlorophenyl)-1,3-benzoxazole
CID 58065693
2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253
methyl 2-[2-(2-bromoethyl)-3-chlorophenyl]-2-methoxyiminoacetate
CID 174340395
methyl 2-[2-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]-2-methoxyiminoacetate
CID 54490398
2-(2-fluoro-3-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81479496
methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate
CID 122415167
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
methyl 2-[2-(furan-3-yl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 122413219
2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 25158661
methyl 2-[2-[(2-hydroxybenzoyl)amino]-3-methoxyphenyl]-1,3-benzoxazole-4-carboxylate
CID 25157807

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate (CID 139676402) is methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate is CO/N=C(\C(=O)OC)c1cccc2oc(-c3ccccc3Cl)nc12.
What is the InChIKey of methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate?
The InChIKey is SVUGKRMVSSJNCS-HKWRFOASSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-22-17(21)15(20-23-2)11-7-5-9-13-14(11)19-16(24-13)10-6-3-4-8-12(10)18/h3-9H,1-2H3/b20-15-.
What are the key properties of methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate?
methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate has a molecular weight of 344.75 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[2-(2-chlorophenyl)-1,3-benzoxazol-4-yl]-2-methoxyiminoacetate is sourced from PubChem (CID 139676402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).