1,2-bis(4-methoxyphenyl)hexane-1,3-dione

C20H22O4 — CID 11174782

IUPAC1,2-bis(4-methoxyphenyl)hexane-1,3-dione
SMILESCCCC(=O)C(C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C20H22O4/c1-4-5-18(21)19(14-6-10-16(23-2)11-7-14)20(22)15-8-12-17(24-3)13-9-15/h6-13,19H,4-5H2,1-3H3
InChIKeyFTSOAFHBVBUWOU-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.04
Rot. Bonds8

About 1,2-bis(4-methoxyphenyl)hexane-1,3-dione

1,2-bis(4-methoxyphenyl)hexane-1,3-dione (PubChem CID 11174782) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1,2-bis(4-methoxyphenyl)hexane-1,3-dione.

Molecular Properties

Compound Name1,2-bis(4-methoxyphenyl)hexane-1,3-dione
PubChem CID11174782
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name1,2-bis(4-methoxyphenyl)hexane-1,3-dione
SMILESCCCC(=O)C(C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C20H22O4/c1-4-5-18(21)19(14-6-10-16(23-2)11-7-14)20(22)15-8-12-17(24-3)13-9-15/h6-13,19H,4-5H2,1-3H3
InChIKeyFTSOAFHBVBUWOU-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one
CID 124640163
[4-[3-ethoxy-2-(4-methoxyphenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid
CID 70866337
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
ethyl 3-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-3-oxopropanoate
CID 59431181
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
CID 10833035
(2S)-1,2-bis(4-methoxyphenyl)-3-methylbutan-1-one
CID 125480635

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-methoxyphenyl)hexane-1,3-dione?
The IUPAC name of 1,2-bis(4-methoxyphenyl)hexane-1,3-dione (CID 11174782) is 1,2-bis(4-methoxyphenyl)hexane-1,3-dione.
What is the SMILES notation for 1,2-bis(4-methoxyphenyl)hexane-1,3-dione?
The canonical SMILES for 1,2-bis(4-methoxyphenyl)hexane-1,3-dione is CCCC(=O)C(C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1,2-bis(4-methoxyphenyl)hexane-1,3-dione?
The InChIKey is FTSOAFHBVBUWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-4-5-18(21)19(14-6-10-16(23-2)11-7-14)20(22)15-8-12-17(24-3)13-9-15/h6-13,19H,4-5H2,1-3H3.
What are the key properties of 1,2-bis(4-methoxyphenyl)hexane-1,3-dione?
1,2-bis(4-methoxyphenyl)hexane-1,3-dione has a molecular weight of 326.39 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-methoxyphenyl)hexane-1,3-dione is sourced from PubChem (CID 11174782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).