[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate

C23H20ClNO6 — CID 36835094

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c(OC)c1
InChIInChI=1S/C23H20ClNO6/c1-28-19-13-15(4-11-22(26)29-2)3-9-18(19)31-23(27)12-10-21-25-14-20(30-21)16-5-7-17(24)8-6-16/h3-9,11,13-14H,10,12H2,1-2H3/b11-4+
InChIKeyAPQKQFUQHSNEOB-NYYWCZLTSA-N
MW441.87 g/mol
LogP4.73
Rot. Bonds8

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 36835094) has the molecular formula C23H20ClNO6 and a molecular weight of 441.87 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID36835094
Molecular FormulaC23H20ClNO6
Molecular Weight441.87 g/mol
Exact Mass441.10
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c(OC)c1
InChIInChI=1S/C23H20ClNO6/c1-28-19-13-15(4-11-22(26)29-2)3-9-18(19)31-23(27)12-10-21-25-14-20(30-21)16-5-7-17(24)8-6-16/h3-9,11,13-14H,10,12H2,1-2H3/b11-4+
InChIKeyAPQKQFUQHSNEOB-NYYWCZLTSA-N
XLogP4.73
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-methoxypropanamide
CID 33103614
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55530493
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(3-methoxy-4-propoxyphenyl)methyl]propanamide
CID 46446935
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
CID 167759952
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
CID 55638461
(4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 16591932
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 4-(4-chlorophenoxy)butanoate
CID 19228180
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-thiophen-3-ylprop-2-enoate
CID 8568341
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[(2-methylcyclopropanecarbonyl)amino]propanoate
CID 55670786
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-(4-cyano-2-methoxyphenoxy)phenyl]propanamide
CID 47093142

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate (CID 36835094) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate is COC(=O)/C=C/c1ccc(OC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is APQKQFUQHSNEOB-NYYWCZLTSA-N. The full InChI is InChI=1S/C23H20ClNO6/c1-28-19-13-15(4-11-22(26)29-2)3-9-18(19)31-23(27)12-10-21-25-14-20(30-21)16-5-7-17(24)8-6-16/h3-9,11,13-14H,10,12H2,1-2H3/b11-4+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 441.87 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 36835094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).