(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one

C25H28N2O4 — CID 19567180

IUPAC(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCOc1ccc(COc2ccc(/C=C/C(=O)c3cc(C)nn3C)cc2)cc1OCC
InChIInChI=1S/C25H28N2O4/c1-5-29-24-14-10-20(16-25(24)30-6-2)17-31-21-11-7-19(8-12-21)9-13-23(28)22-15-18(3)26-27(22)4/h7-16H,5-6,17H2,1-4H3/b13-9+
InChIKeyZGJLVRYMSDKOQK-UKTHLTGXSA-N
MW420.51 g/mol
LogP5.00
Rot. Bonds10

About (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one

(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19567180) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19567180
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCOc1ccc(COc2ccc(/C=C/C(=O)c3cc(C)nn3C)cc2)cc1OCC
InChIInChI=1S/C25H28N2O4/c1-5-29-24-14-10-20(16-25(24)30-6-2)17-31-21-11-7-19(8-12-21)9-13-23(28)22-15-18(3)26-27(22)4/h7-16H,5-6,17H2,1-4H3/b13-9+
InChIKeyZGJLVRYMSDKOQK-UKTHLTGXSA-N
XLogP5.00
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.00
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

(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543321
2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19567233
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567044
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557145
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19565616
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19565571
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19567216
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 19550848
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19565623
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 6146865
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 19565627
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(2-prop-2-enylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19567198

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one (CID 19567180) is (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one is CCOc1ccc(COc2ccc(/C=C/C(=O)c3cc(C)nn3C)cc2)cc1OCC.
What is the InChIKey of (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is ZGJLVRYMSDKOQK-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-5-29-24-14-10-20(16-25(24)30-6-2)17-31-21-11-7-19(8-12-21)9-13-23(28)22-15-18(3)26-27(22)4/h7-16H,5-6,17H2,1-4H3/b13-9+.
What are the key properties of (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 420.51 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19567180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).