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

C12H11NO3 — CID 153326017

IUPACethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C\c1nc2ccccc2o1
InChIInChI=1S/C12H11NO3/c1-2-15-12(14)8-7-11-13-9-5-3-4-6-10(9)16-11/h3-8H,2H2,1H3/b8-7-
InChIKeyXOWVRUDKDUDKFK-FPLPWBNLSA-N
MW217.22 g/mol
LogP2.40
Rot. Bonds3

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

ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 153326017) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID153326017
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Nameethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C\c1nc2ccccc2o1
InChIInChI=1S/C12H11NO3/c1-2-15-12(14)8-7-11-13-9-5-3-4-6-10(9)16-11/h3-8H,2H2,1H3/b8-7-
InChIKeyXOWVRUDKDUDKFK-FPLPWBNLSA-N
XLogP2.40
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.40
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

ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate
CID 30128848
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 18275026
(3,4-dichlorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 30129372
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 16617376
[2-(3-fluorophenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8677291
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 43029355
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8696965
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
(E)-3-(1,3-benzoxazol-2-yl)-N-phenylmethoxyprop-2-enamide
CID 32578190
(4-pyrazol-1-ylphenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 40764918
[2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 30128675
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9065003

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 153326017) is ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is CCOC(=O)/C=C\c1nc2ccccc2o1.
What is the InChIKey of ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is XOWVRUDKDUDKFK-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-15-12(14)8-7-11-13-9-5-3-4-6-10(9)16-11/h3-8H,2H2,1H3/b8-7-.
What are the key properties of ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 217.22 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 153326017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).