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

C24H26N2O4 — CID 19543321

IUPAC(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCOc1ccc(COc2ccc(/C=C/C(=O)c3cnn(C)c3)cc2)cc1OCC
InChIInChI=1S/C24H26N2O4/c1-4-28-23-13-9-19(14-24(23)29-5-2)17-30-21-10-6-18(7-11-21)8-12-22(27)20-15-25-26(3)16-20/h6-16H,4-5,17H2,1-3H3/b12-8+
InChIKeyRANYFRXRPBLQAK-XYOKQWHBSA-N
MW406.48 g/mol
LogP4.69
Rot. Bonds10

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

(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543321) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543321
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCOc1ccc(COc2ccc(/C=C/C(=O)c3cnn(C)c3)cc2)cc1OCC
InChIInChI=1S/C24H26N2O4/c1-4-28-23-13-9-19(14-24(23)29-5-2)17-30-21-10-6-18(7-11-21)8-12-22(27)20-15-25-26(3)16-20/h6-16H,4-5,17H2,1-3H3/b12-8+
InChIKeyRANYFRXRPBLQAK-XYOKQWHBSA-N
XLogP4.69
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.69
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

3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 76870934
(E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543215
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19567180
(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543260
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 19550848
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 19557145
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567044
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543341
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550787
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 6146865
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543307
3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 78905868

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 19543321) is (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is CCOc1ccc(COc2ccc(/C=C/C(=O)c3cnn(C)c3)cc2)cc1OCC.
What is the InChIKey of (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is RANYFRXRPBLQAK-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-28-23-13-9-19(14-24(23)29-5-2)17-30-21-10-6-18(7-11-21)8-12-22(27)20-15-25-26(3)16-20/h6-16H,4-5,17H2,1-3H3/b12-8+.
What are the key properties of (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 406.48 g/mol, XLogP of 4.69, 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-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).