methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate

C21H19ClN2O4 — CID 67231102

IUPACmethyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)no2)cc1
InChIInChI=1S/C21H19ClN2O4/c1-13(2)27-18-10-9-16(12-17(18)22)20-23-21(28-24-20)15-7-4-14(5-8-15)6-11-19(25)26-3/h4-13H,1-3H3/b11-6+
InChIKeyXYANPFVOBWRHGX-IZZDOVSWSA-N
MW398.85 g/mol
LogP5.03
Rot. Bonds6

About methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate

methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate (PubChem CID 67231102) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate
PubChem CID67231102
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Namemethyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)no2)cc1
InChIInChI=1S/C21H19ClN2O4/c1-13(2)27-18-10-9-16(12-17(18)22)20-23-21(28-24-20)15-7-4-14(5-8-15)6-11-19(25)26-3/h4-13H,1-3H3/b11-6+
InChIKeyXYANPFVOBWRHGX-IZZDOVSWSA-N
XLogP5.03
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-3,3-dimethylbutanoic acid
CID 53246671
3-[2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]hydrazinyl]propanoic acid
CID 143701887
5-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]isoindole-2-carboxylic acid
CID 67230085
methyl (2R)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylate
CID 67234551
2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol
CID 59556640
cis-(1R,2S)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
CID 53246676
4-[3-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzaldehyde
CID 59556690
3-(3-chloro-4-propan-2-yloxyphenyl)-5-(2H-pyrrol-5-yl)-1,2,4-oxadiazole
CID 71094123
5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 141206756
trans-(1S,2S)-2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclopentane-1-carboxylic acid;trans-(1R,2R)-2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclopentane-1-carboxylic acid;trans-methyl (1S,2S)-2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclopentane-1-carboxylate;trans-methyl (1R,2R)-2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]cyclopentane-1-carboxylate
CID 159467617
2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]butan-1-ol
CID 143701843
1-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 58404573

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate (CID 67231102) is methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(-c2nc(-c3ccc(OC(C)C)c(Cl)c3)no2)cc1.
What is the InChIKey of methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate?
The InChIKey is XYANPFVOBWRHGX-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-13(2)27-18-10-9-16(12-17(18)22)20-23-21(28-24-20)15-7-4-14(5-8-15)6-11-19(25)26-3/h4-13H,1-3H3/b11-6+.
What are the key properties of methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate has a molecular weight of 398.85 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 67231102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).