4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one

C24H22O3 — CID 88840532

IUPAC4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one
SMILESCOc1cccc(C(CC(=C=O)c2ccccc2)c2cccc(OC)c2)c1
InChIInChI=1S/C24H22O3/c1-26-22-12-6-10-19(14-22)24(20-11-7-13-23(15-20)27-2)16-21(17-25)18-8-4-3-5-9-18/h3-15,24H,16H2,1-2H3
InChIKeyUOAGWWJCSBABKH-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.14
Rot. Bonds7

About 4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one

4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one (PubChem CID 88840532) has the molecular formula C24H22O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one.

Molecular Properties

Compound Name4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one
PubChem CID88840532
Molecular FormulaC24H22O3
Molecular Weight358.44 g/mol
Exact Mass358.16
IUPAC Name4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one
SMILESCOc1cccc(C(CC(=C=O)c2ccccc2)c2cccc(OC)c2)c1
InChIInChI=1S/C24H22O3/c1-26-22-12-6-10-19(14-22)24(20-11-7-13-23(15-20)27-2)16-21(17-25)18-8-4-3-5-9-18/h3-15,24H,16H2,1-2H3
InChIKeyUOAGWWJCSBABKH-UHFFFAOYSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-methoxyphenyl)-4-methyl-1-phenylpentan-3-one
CID 24826621
ethane;3-(3-methoxyphenyl)-3-phenylpropan-1-ol
CID 91197048
1-(3-methoxyphenyl)-3-phenylpentan-1-one
CID 72785339
1-(3-bromo-1-phenylpropyl)-3-methoxybenzene
CID 22325018
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
3-(1H-indol-3-yl)-3-(3-methoxyphenyl)-1-phenylpropan-1-one
CID 102170720
4-[hydroxy(oxido)amino]-1-(3-methoxyphenyl)-4-methyl-3-phenylpentan-1-one
CID 21140882
2-(3-methoxyphenyl)-3-phenylbutanoic acid
CID 82140167
4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid
CID 141007256
2-(3-methoxyphenyl)-3-phenoxypropanoic acid
CID 117243370
(1R)-1-(3-methoxyphenyl)-2-methylbutan-1-ol
CID 102519814

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one?
The IUPAC name of 4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one (CID 88840532) is 4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one.
What is the SMILES notation for 4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one?
The canonical SMILES for 4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one is COc1cccc(C(CC(=C=O)c2ccccc2)c2cccc(OC)c2)c1.
What is the InChIKey of 4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one?
The InChIKey is UOAGWWJCSBABKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O3/c1-26-22-12-6-10-19(14-22)24(20-11-7-13-23(15-20)27-2)16-21(17-25)18-8-4-3-5-9-18/h3-15,24H,16H2,1-2H3.
What are the key properties of 4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one?
4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one has a molecular weight of 358.44 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(3-methoxyphenyl)-2-phenylbut-1-en-1-one is sourced from PubChem (CID 88840532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).