methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate

C17H12ClNO3 — CID 945358

IUPACmethyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C17H12ClNO3/c1-21-16(20)9-3-11-2-8-15-14(10-11)17(22-19-15)12-4-6-13(18)7-5-12/h2-10H,1H3
InChIKeyOBDRTEKNFJWXJM-UHFFFAOYSA-N
MW313.74 g/mol
LogP4.33
Rot. Bonds3

About methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate

methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate (PubChem CID 945358) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate
PubChem CID945358
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Namemethyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2noc(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C17H12ClNO3/c1-21-16(20)9-3-11-2-8-15-14(10-11)17(22-19-15)12-4-6-13(18)7-5-12/h2-10H,1H3
InChIKeyOBDRTEKNFJWXJM-UHFFFAOYSA-N
XLogP4.33
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18863299
1-[5-(2-chlorophenyl)furan-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-en-1-one
CID 4709596
5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole
CID 58331706
methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate
CID 142715971
methyl (E)-3-(4-formyl-3-methylphenyl)prop-2-enoate
CID 138643130
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
CID 158910064
N-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)-2,1-benzoxazole-5-carboxamide
CID 41111162
methyl 3-(4-chloroquinolin-7-yl)prop-2-enoate
CID 169479536
methyl 3-(2H-benzotriazol-5-yl)prop-2-enoate
CID 169479108
1-[3-(3-methoxyphenyl)-2,1-benzoxazol-5-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 3819686
5-chloro-3-(3-chloro-4-methoxyphenyl)-2,1-benzoxazole
CID 15592237

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate (CID 945358) is methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate is COC(=O)C=Cc1ccc2noc(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate?
The InChIKey is OBDRTEKNFJWXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-21-16(20)9-3-11-2-8-15-14(10-11)17(22-19-15)12-4-6-13(18)7-5-12/h2-10H,1H3.
What are the key properties of methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate?
methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate has a molecular weight of 313.74 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate is sourced from PubChem (CID 945358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).