2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate

C17H11ClNO4- — CID 9039035

IUPAC2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(/C=C(\Cl)c2nc3ccccc3o2)cc1
InChIInChI=1S/C17H12ClNO4/c18-13(17-19-14-3-1-2-4-15(14)23-17)9-11-5-7-12(8-6-11)22-10-16(20)21/h1-9H,10H2,(H,20,21)/p-1/b13-9-
InChIKeyOHESMODQEXIBJR-LCYFTJDESA-M
MW328.73 g/mol
LogP2.69
Rot. Bonds5

About 2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate

2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate (PubChem CID 9039035) has the molecular formula C17H11ClNO4- and a molecular weight of 328.73 g/mol. Its IUPAC name is 2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate
PubChem CID9039035
Molecular FormulaC17H11ClNO4-
Molecular Weight328.73 g/mol
Exact Mass328.04
IUPAC Name2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(/C=C(\Cl)c2nc3ccccc3o2)cc1
InChIInChI=1S/C17H12ClNO4/c18-13(17-19-14-3-1-2-4-15(14)23-17)9-11-5-7-12(8-6-11)22-10-16(20)21/h1-9H,10H2,(H,20,21)/p-1/b13-9-
InChIKeyOHESMODQEXIBJR-LCYFTJDESA-M
XLogP2.69
TPSA75.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-1,3-benzoxazole
CID 9038895
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)but-3-enoate
CID 7802641
2-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-1,3-benzoxazole
CID 9038906
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 8705743
2-[4-[(Z)-2-chloro-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenoxy]acetate
CID 9041139
2-[4-[(Z)-2-chloro-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenoxy]acetate
CID 9035664
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6150542
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 8705502
(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 7345152
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate
CID 7986829
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 6212513
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate
CID 7802653

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate (CID 9039035) is 2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate is O=C([O-])COc1ccc(/C=C(\Cl)c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate?
The InChIKey is OHESMODQEXIBJR-LCYFTJDESA-M. The full InChI is InChI=1S/C17H12ClNO4/c18-13(17-19-14-3-1-2-4-15(14)23-17)9-11-5-7-12(8-6-11)22-10-16(20)21/h1-9H,10H2,(H,20,21)/p-1/b13-9-.
What are the key properties of 2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate?
2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate has a molecular weight of 328.73 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate is sourced from PubChem (CID 9039035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).