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

C20H22O5 — CID 10154443

IUPAC4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(C(=CC(C)=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H22O5/c1-13(21)10-16(14-6-8-17(22-2)19(11-14)24-4)15-7-9-18(23-3)20(12-15)25-5/h6-12H,1-5H3
InChIKeyUUCFMVGRURYBTO-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.74
Rot. Bonds7

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

4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one (PubChem CID 10154443) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
PubChem CID10154443
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(C(=CC(C)=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H22O5/c1-13(21)10-16(14-6-8-17(22-2)19(11-14)24-4)15-7-9-18(23-3)20(12-15)25-5/h6-12H,1-5H3
InChIKeyUUCFMVGRURYBTO-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-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one
CID 69203662
(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
4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one
CID 67602407
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
3,3-bis(3,4-dimethoxyphenyl)prop-2-enal
CID 14347231
(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19421636
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 70025208
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one?
The IUPAC name of 4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one (CID 10154443) is 4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one.
What is the SMILES notation for 4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one?
The canonical SMILES for 4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one is COc1ccc(C(=CC(C)=O)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one?
The InChIKey is UUCFMVGRURYBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-13(21)10-16(14-6-8-17(22-2)19(11-14)24-4)15-7-9-18(23-3)20(12-15)25-5/h6-12H,1-5H3.
What are the key properties of 4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one?
4,4-bis(3,4-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 4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 10154443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).