ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate

C19H16ClNO4 — CID 70456671

IUPACethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(OC)cc1)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C19H16ClNO4/c1-3-24-19(22)15(10-12-4-7-14(23-2)8-5-12)18-21-16-11-13(20)6-9-17(16)25-18/h4-11H,3H2,1-2H3/b15-10-
InChIKeyYHPSTKGBYNTNII-GDNBJRDFSA-N
MW357.79 g/mol
LogP4.59
Rot. Bonds5

About ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate

ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 70456671) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID70456671
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Nameethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccc(OC)cc1)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C19H16ClNO4/c1-3-24-19(22)15(10-12-4-7-14(23-2)8-5-12)18-21-16-11-13(20)6-9-17(16)25-18/h4-11H,3H2,1-2H3/b15-10-
InChIKeyYHPSTKGBYNTNII-GDNBJRDFSA-N
XLogP4.59
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 54.59
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

ethyl (E)-3-(2-hydroxy-5-methoxyanilino)-2-(5-methoxy-1,3-benzoxazol-2-yl)prop-2-enoate
CID 146166365
ethyl 2-(1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)prop-2-enoate
CID 54088325
ethyl (Z)-2-(1,3-benzoxazol-2-yl)-3-naphthalen-1-ylprop-2-enoate
CID 70457087
2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
CID 131191319
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4021784
2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone
CID 131374321
ethyl 5-amino-1,3-benzoxazole-2-carboxylate
CID 118999769
O-methyl 5-chloro-1,3-benzoxazole-2-carbothioate
CID 119089889
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 7345152
6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one
CID 135451186

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate (CID 70456671) is ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate is CCOC(=O)/C(=C\c1ccc(OC)cc1)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is YHPSTKGBYNTNII-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H16ClNO4/c1-3-24-19(22)15(10-12-4-7-14(23-2)8-5-12)18-21-16-11-13(20)6-9-17(16)25-18/h4-11H,3H2,1-2H3/b15-10-.
What are the key properties of ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate?
ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 357.79 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 70456671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).