1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione

C21H24O6 — CID 22501459

IUPAC1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
SMILESCOc1ccc(CCC(=O)CC(=O)CCc2ccc(OC)c(O)c2)cc1O
InChIInChI=1S/C21H24O6/c1-26-20-9-5-14(11-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-21(27-2)19(25)12-15/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3
InChIKeyVNJGALUDGGYKJR-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.21
Rot. Bonds10

About 1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione

1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione (PubChem CID 22501459) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione.

Molecular Properties

Compound Name1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
PubChem CID22501459
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
SMILESCOc1ccc(CCC(=O)CC(=O)CCc2ccc(OC)c(O)c2)cc1O
InChIInChI=1S/C21H24O6/c1-26-20-9-5-14(11-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-21(27-2)19(25)12-15/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3
InChIKeyVNJGALUDGGYKJR-UHFFFAOYSA-N
XLogP3.21
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
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CID 174214574
3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-hydroxy-2-methylpropanoic acid
CID 160639510
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
2-chloro-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]acetamide
CID 82110100
1-(4,6-dihydroxy-2,3-dimethoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 118898649
5-(aminomethyl)-2-methoxyphenol
CID 1132998
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
5-(2-aminoethyl)-2-methoxyphenol chloride
CID 53313231
1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione
CID 71659861

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione?
The IUPAC name of 1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione (CID 22501459) is 1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione.
What is the SMILES notation for 1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione?
The canonical SMILES for 1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione is COc1ccc(CCC(=O)CC(=O)CCc2ccc(OC)c(O)c2)cc1O.
What is the InChIKey of 1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione?
The InChIKey is VNJGALUDGGYKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-26-20-9-5-14(11-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-21(27-2)19(25)12-15/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3.
What are the key properties of 1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione?
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione has a molecular weight of 372.42 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione is sourced from PubChem (CID 22501459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).