[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

C20H17NO6 — CID 8696965

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)/C=C/c2nc3ccccc3o2)c1
InChIInChI=1S/C20H17NO6/c1-24-13-7-8-17(25-2)14(11-13)16(22)12-26-20(23)10-9-19-21-15-5-3-4-6-18(15)27-19/h3-11H,12H2,1-2H3/b10-9+
InChIKeyMQPRFFSAMFAZHA-MDZDMXLPSA-N
MW367.36 g/mol
LogP3.28
Rot. Bonds7

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 8696965) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID8696965
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)/C=C/c2nc3ccccc3o2)c1
InChIInChI=1S/C20H17NO6/c1-24-13-7-8-17(25-2)14(11-13)16(22)12-26-20(23)10-9-19-21-15-5-3-4-6-18(15)27-19/h3-11H,12H2,1-2H3/b10-9+
InChIKeyMQPRFFSAMFAZHA-MDZDMXLPSA-N
XLogP3.28
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
(E)-3-(1,3-benzoxazol-2-yl)-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 17413045
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7627667
[2-(3-fluorophenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8677291
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083405
(E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 33080925
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627814
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17417153
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4008524
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51189008
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 46815666
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7654024

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 8696965) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is COc1ccc(OC)c(C(=O)COC(=O)/C=C/c2nc3ccccc3o2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is MQPRFFSAMFAZHA-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17NO6/c1-24-13-7-8-17(25-2)14(11-13)16(22)12-26-20(23)10-9-19-21-15-5-3-4-6-18(15)27-19/h3-11H,12H2,1-2H3/b10-9+.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 367.36 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 8696965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).