[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate

C23H22N2O5 — CID 55530493

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)CCc2cnn(-c3ccccc3)c2)c(OC)c1
InChIInChI=1S/C23H22N2O5/c1-28-21-14-17(9-12-22(26)29-2)8-11-20(21)30-23(27)13-10-18-15-24-25(16-18)19-6-4-3-5-7-19/h3-9,11-12,14-16H,10,13H2,1-2H3/b12-9+
InChIKeyYAKCUHCKXFGCHU-FMIVXFBMSA-N
MW406.44 g/mol
LogP3.61
Rot. Bonds8

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 55530493) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID55530493
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)CCc2cnn(-c3ccccc3)c2)c(OC)c1
InChIInChI=1S/C23H22N2O5/c1-28-21-14-17(9-12-22(26)29-2)8-11-20(21)30-23(27)13-10-18-15-24-25(16-18)19-6-4-3-5-7-19/h3-9,11-12,14-16H,10,13H2,1-2H3/b12-9+
InChIKeyYAKCUHCKXFGCHU-FMIVXFBMSA-N
XLogP3.61
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.61
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

(1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 24577217
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 42033430
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
methyl (E)-3-[3-methoxy-4-(2-naphthalen-2-ylacetyl)oxyphenyl]prop-2-enoate
CID 36832775
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(4,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanoate
CID 24651951
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 38209655
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
CID 36835094
3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 8950697
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[(2-methylcyclopropanecarbonyl)amino]propanoate
CID 55670786
N-(3,5-dimethoxyphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26465987
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate
CID 67782584
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 42920757

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate (CID 55530493) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate is COC(=O)/C=C/c1ccc(OC(=O)CCc2cnn(-c3ccccc3)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is YAKCUHCKXFGCHU-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-28-21-14-17(9-12-22(26)29-2)8-11-20(21)30-23(27)13-10-18-15-24-25(16-18)19-6-4-3-5-7-19/h3-9,11-12,14-16H,10,13H2,1-2H3/b12-9+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 406.44 g/mol, XLogP of 3.61, 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-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 55530493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).