methyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate

C17H12ClNO3 — CID 139188963

IUPACmethyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1-c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C17H12ClNO3/c1-21-16(20)9-6-11-4-2-3-5-13(11)17-19-14-10-12(18)7-8-15(14)22-17/h2-10H,1H3/b9-6+
InChIKeyOHIHJIBGFMTBOH-RMKNXTFCSA-N
MW313.74 g/mol
LogP4.33
Rot. Bonds3

About methyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate

methyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate (PubChem CID 139188963) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is methyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate
PubChem CID139188963
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Namemethyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1-c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C17H12ClNO3/c1-21-16(20)9-6-11-4-2-3-5-13(11)17-19-14-10-12(18)7-8-15(14)22-17/h2-10H,1H3/b9-6+
InChIKeyOHIHJIBGFMTBOH-RMKNXTFCSA-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

[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-phenylmethanone
CID 122383206
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxybenzamide
CID 1367030
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]propanamide
CID 5343935
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1344844
(E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17117145
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-fluorobenzamide
CID 1497023
N-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-3-phenylpropanamide
CID 4649343
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate
CID 21211855
methyl (E)-3-[2-(benzenesulfonamido)-4-chlorophenyl]prop-2-enoate
CID 11371593
methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate
CID 142715971
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 23990283

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate (CID 139188963) is methyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1-c1nc2cc(Cl)ccc2o1.
What is the InChIKey of methyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate?
The InChIKey is OHIHJIBGFMTBOH-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-21-16(20)9-6-11-4-2-3-5-13(11)17-19-14-10-12(18)7-8-15(14)22-17/h2-10H,1H3/b9-6+.
What are the key properties of methyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate?
methyl (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]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 (E)-3-[2-(5-chloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 139188963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).