ethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate

C18H17NO3 — CID 139051050

IUPACethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/N1c2ccccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C18H17NO3/c1-2-21-17(20)12-13-19-15-10-6-7-11-16(15)22-18(19)14-8-4-3-5-9-14/h3-13,18H,2H2,1H3/b13-12+/t18-/m1/s1
InChIKeyCQAHUUQPQGMQDQ-QFQMRYFISA-N
MW295.34 g/mol
LogP3.66
Rot. Bonds4

About ethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate

ethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate (PubChem CID 139051050) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate
PubChem CID139051050
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Nameethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/N1c2ccccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C18H17NO3/c1-2-21-17(20)12-13-19-15-10-6-7-11-16(15)22-18(19)14-8-4-3-5-9-14/h3-13,18H,2H2,1H3/b13-12+/t18-/m1/s1
InChIKeyCQAHUUQPQGMQDQ-QFQMRYFISA-N
XLogP3.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.66
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 ethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate (CID 139051050) is ethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate is CCOC(=O)/C=C/N1c2ccccc2O[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate?
The InChIKey is CQAHUUQPQGMQDQ-QFQMRYFISA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-21-17(20)12-13-19-15-10-6-7-11-16(15)22-18(19)14-8-4-3-5-9-14/h3-13,18H,2H2,1H3/b13-12+/t18-/m1/s1.
What are the key properties of ethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate?
ethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate has a molecular weight of 295.34 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R)-2-phenyl-2H-1,3-benzoxazol-3-yl]prop-2-enoate is sourced from PubChem (CID 139051050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).