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

C17H13NO3 — CID 18874759

IUPACmethyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C17H13NO3/c1-20-16(19)10-8-12-7-9-15-14(11-12)17(21-18-15)13-5-3-2-4-6-13/h2-11H,1H3/b10-8+
InChIKeyBKXNBWBCGFFRHY-CSKARUKUSA-N
MW279.30 g/mol
LogP3.68
Rot. Bonds3

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

methyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate (PubChem CID 18874759) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate
PubChem CID18874759
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Namemethyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C17H13NO3/c1-20-16(19)10-8-12-7-9-15-14(11-12)17(21-18-15)13-5-3-2-4-6-13/h2-11H,1H3/b10-8+
InChIKeyBKXNBWBCGFFRHY-CSKARUKUSA-N
XLogP3.68
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate (CID 18874759) is methyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate is COC(=O)/C=C/c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of methyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate?
The InChIKey is BKXNBWBCGFFRHY-CSKARUKUSA-N. The full InChI is InChI=1S/C17H13NO3/c1-20-16(19)10-8-12-7-9-15-14(11-12)17(21-18-15)13-5-3-2-4-6-13/h2-11H,1H3/b10-8+.
What are the key properties of methyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate?
methyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate has a molecular weight of 279.30 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enoate is sourced from PubChem (CID 18874759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).