7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one

C21H26O4 — CID 150776440

IUPAC7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one
SMILESCOc1ccc(CCCCC(=O)CCc2cccc(O)c2)c(OC)c1
InChIInChI=1S/C21H26O4/c1-24-20-13-11-17(21(15-20)25-2)7-3-4-8-18(22)12-10-16-6-5-9-19(23)14-16/h5-6,9,11,13-15,23H,3-4,7-8,10,12H2,1-2H3
InChIKeyKAYQLNNXMUNNSK-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.32
Rot. Bonds10

About 7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one

7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one (PubChem CID 150776440) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one.

Molecular Properties

Compound Name7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one
PubChem CID150776440
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one
SMILESCOc1ccc(CCCCC(=O)CCc2cccc(O)c2)c(OC)c1
InChIInChI=1S/C21H26O4/c1-24-20-13-11-17(21(15-20)25-2)7-3-4-8-18(22)12-10-16-6-5-9-19(23)14-16/h5-6,9,11,13-15,23H,3-4,7-8,10,12H2,1-2H3
InChIKeyKAYQLNNXMUNNSK-UHFFFAOYSA-N
XLogP4.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)heptan-4-one
CID 64502649
4-(2,4-dimethoxyphenyl)-N-methoxybutanamide
CID 11608534
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
3-[2-(4-methoxyphenyl)ethyl]phenol
CID 71375357
3-(2,4-dimethoxyphenyl)propane-1-thiol
CID 94681824
methyl 4-(3-hydroxyphenyl)butanoate
CID 54142007
N-(2,5-dimethoxyphenyl)-2-(3-hydroxyphenyl)acetamide
CID 61399992
1-decyl-2,4-dimethoxybenzene
CID 524862
2,4-dimethoxy-1-tetradecylbenzene
CID 54383579
N-[(3-hydroxyphenyl)methyl]-2,4-dimethoxybenzamide
CID 61018179
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
3-(2,4-dimethoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83955617

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one?
The IUPAC name of 7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one (CID 150776440) is 7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one.
What is the SMILES notation for 7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one?
The canonical SMILES for 7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one is COc1ccc(CCCCC(=O)CCc2cccc(O)c2)c(OC)c1.
What is the InChIKey of 7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one?
The InChIKey is KAYQLNNXMUNNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-24-20-13-11-17(21(15-20)25-2)7-3-4-8-18(22)12-10-16-6-5-9-19(23)14-16/h5-6,9,11,13-15,23H,3-4,7-8,10,12H2,1-2H3.
What are the key properties of 7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one?
7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one has a molecular weight of 342.44 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one is sourced from PubChem (CID 150776440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).