1,1-bis(4-methoxyphenyl)heptane-3,5-dione

C21H24O4 — CID 70980795

IUPAC1,1-bis(4-methoxyphenyl)heptane-3,5-dione
SMILESCCC(=O)CC(=O)CC(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H24O4/c1-4-17(22)13-18(23)14-21(15-5-9-19(24-2)10-6-15)16-7-11-20(25-3)12-8-16/h5-12,21H,4,13-14H2,1-3H3
InChIKeyYCAOLUWFMCHUSH-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.16
Rot. Bonds9

About 1,1-bis(4-methoxyphenyl)heptane-3,5-dione

1,1-bis(4-methoxyphenyl)heptane-3,5-dione (PubChem CID 70980795) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1,1-bis(4-methoxyphenyl)heptane-3,5-dione.

Molecular Properties

Compound Name1,1-bis(4-methoxyphenyl)heptane-3,5-dione
PubChem CID70980795
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name1,1-bis(4-methoxyphenyl)heptane-3,5-dione
SMILESCCC(=O)CC(=O)CC(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H24O4/c1-4-17(22)13-18(23)14-21(15-5-9-19(24-2)10-6-15)16-7-11-20(25-3)12-8-16/h5-12,21H,4,13-14H2,1-3H3
InChIKeyYCAOLUWFMCHUSH-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.16
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

N-hydroxy-3,3-bis(4-methoxyphenyl)propanamide
CID 57246344
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
N-methoxy-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 144913522
(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoate
CID 2038667
N-tert-butyl-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 2920507
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenylpropanamide
CID 28572588
(4S)-N-tert-butyl-4-(4-methoxyphenyl)-2-oxo-4-phenylbutanamide
CID 134950823
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
anisole;butan-2-one
CID 67379528
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
CID 11165893
2-[2-(4-methoxyphenyl)butanoyl-methylamino]propanoic acid
CID 120686583

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-methoxyphenyl)heptane-3,5-dione?
The IUPAC name of 1,1-bis(4-methoxyphenyl)heptane-3,5-dione (CID 70980795) is 1,1-bis(4-methoxyphenyl)heptane-3,5-dione.
What is the SMILES notation for 1,1-bis(4-methoxyphenyl)heptane-3,5-dione?
The canonical SMILES for 1,1-bis(4-methoxyphenyl)heptane-3,5-dione is CCC(=O)CC(=O)CC(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1,1-bis(4-methoxyphenyl)heptane-3,5-dione?
The InChIKey is YCAOLUWFMCHUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-4-17(22)13-18(23)14-21(15-5-9-19(24-2)10-6-15)16-7-11-20(25-3)12-8-16/h5-12,21H,4,13-14H2,1-3H3.
What are the key properties of 1,1-bis(4-methoxyphenyl)heptane-3,5-dione?
1,1-bis(4-methoxyphenyl)heptane-3,5-dione has a molecular weight of 340.42 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-methoxyphenyl)heptane-3,5-dione is sourced from PubChem (CID 70980795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).