ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate

C19H17NO4 — CID 54088325

IUPACethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccccc1OC)c1nc2ccccc2o1
InChIInChI=1S/C19H17NO4/c1-3-23-19(21)14(12-13-8-4-6-10-16(13)22-2)18-20-15-9-5-7-11-17(15)24-18/h4-12H,3H2,1-2H3
InChIKeyMSBIEVLUMVYEPM-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.94
Rot. Bonds5

About ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate

ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 54088325) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID54088325
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Nameethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccccc1OC)c1nc2ccccc2o1
InChIInChI=1S/C19H17NO4/c1-3-23-19(21)14(12-13-8-4-6-10-16(13)22-2)18-20-15-9-5-7-11-17(15)24-18/h4-12H,3H2,1-2H3
InChIKeyMSBIEVLUMVYEPM-UHFFFAOYSA-N
XLogP3.94
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
2H-1-Benzopyran-2-one, 3-(2-benzoxazolyl)-7-(diethylamino)-
CID 118870
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
2-(2-Benzoxazolyl)phenol
CID 13269
Benzoxazole, 2,2'-(1,2-ethenediyl)bis(5-methyl-
CID 5332173
2,5-Dimethylbenzoxazole
CID 21884
2-(2'-Methylphenyl)benzoxazole
CID 154899
3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 348698

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate (CID 54088325) is ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate is CCOC(=O)C(=Cc1ccccc1OC)c1nc2ccccc2o1.
What is the InChIKey of ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is MSBIEVLUMVYEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-3-23-19(21)14(12-13-8-4-6-10-16(13)22-2)18-20-15-9-5-7-11-17(15)24-18/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate?
ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 323.35 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 54088325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).