4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one

C20H22O5 — CID 69203662

IUPAC4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one
SMILESCOc1cc(OC)cc(C(=CC(C)=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H22O5/c1-13(21)8-18(14-6-7-19(24-4)20(11-14)25-5)15-9-16(22-2)12-17(10-15)23-3/h6-12H,1-5H3
InChIKeyHPYBFHOINKPXAH-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.74
Rot. Bonds7

About 4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one

4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one (PubChem CID 69203662) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one
PubChem CID69203662
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one
SMILESCOc1cc(OC)cc(C(=CC(C)=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H22O5/c1-13(21)8-18(14-6-7-19(24-4)20(11-14)25-5)15-9-16(22-2)12-17(10-15)23-3/h6-12H,1-5H3
InChIKeyHPYBFHOINKPXAH-UHFFFAOYSA-N
XLogP3.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
1-[(E)-1-(3,4-dimethoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene
CID 69202625
(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421512
(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731475
1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene
CID 58607138
4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one
CID 67602407
5-[1-(3,5-dimethoxyphenyl)prop-1-enyl]-2-methoxyphenol
CID 69203269
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269
(Z)-3-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)prop-2-enoic acid
CID 19421560
(Z)-3-(3,5-dimethoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 56649669
3,3-bis(3,4-dimethoxyphenyl)prop-2-enal
CID 14347231

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one (CID 69203662) is 4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one is COc1cc(OC)cc(C(=CC(C)=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one?
The InChIKey is HPYBFHOINKPXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-13(21)8-18(14-6-7-19(24-4)20(11-14)25-5)15-9-16(22-2)12-17(10-15)23-3/h6-12H,1-5H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one?
4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one has a molecular weight of 342.39 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 69203662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).