1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane

C37H44O9 — CID 158469781

IUPAC1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane
SMILESC.COc1c(C(=O)CCc2ccc(O)cc2O)ccc(C)c1C.COc1ccc(CCC(=O)c2ccc(O)cc2O)c(OC)c1C
InChIInChI=1S/C18H20O5.C18H20O4.CH4/c1-11-17(22-2)9-5-12(18(11)23-3)4-8-15(20)14-7-6-13(19)10-16(14)21;1-11-4-8-15(18(22-3)12(11)2)16(20)9-6-13-5-7-14(19)10-17(13)21;/h5-7,9-10,19,21H,4,8H2,1-3H3;4-5,7-8,10,19,21H,6,9H2,1-3H3;1H4
InChIKeyHGFDWGRRCLKFPE-UHFFFAOYSA-N
MW632.75 g/mol
LogP7.41
Rot. Bonds11

About 1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane

1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane (PubChem CID 158469781) has the molecular formula C37H44O9 and a molecular weight of 632.75 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane
PubChem CID158469781
Molecular FormulaC37H44O9
Molecular Weight632.75 g/mol
Exact Mass632.30
IUPAC Name1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane
SMILESC.COc1c(C(=O)CCc2ccc(O)cc2O)ccc(C)c1C.COc1ccc(CCC(=O)c2ccc(O)cc2O)c(OC)c1C
InChIInChI=1S/C18H20O5.C18H20O4.CH4/c1-11-17(22-2)9-5-12(18(11)23-3)4-8-15(20)14-7-6-13(19)10-16(14)21;1-11-4-8-15(18(22-3)12(11)2)16(20)9-6-13-5-7-14(19)10-17(13)21;/h5-7,9-10,19,21H,4,8H2,1-3H3;4-5,7-8,10,19,21H,6,9H2,1-3H3;1H4
InChIKeyHGFDWGRRCLKFPE-UHFFFAOYSA-N
XLogP7.41
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 57.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2,4-bis(prop-2-enoxy)phenyl]-3-(2-methoxy-3,4-dimethylphenyl)propan-1-one;1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;1-[2,4-di(propan-2-yloxy)phenyl]-3-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane;3-(2-methoxy-3,4-dimethylphenyl)-1-(4-methyl-2-phenylmethoxyphenyl)propan-1-one
CID 159150295
1,3-bis(4-hydroxy-2-methoxyphenyl)propan-1-one
CID 139808083
1-(2,4-dihydroxyphenyl)-3-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]propan-1-one
CID 57243748
3-(2-methoxy-3,4-dimethylphenyl)-1-phenylpropan-1-one
CID 103434291
1-(2-methoxy-3,4-dimethylphenyl)-4-phenylbutan-1-one
CID 103434986
1-(2-hydroxy-4-methoxy-3-methylphenyl)butan-1-one
CID 13287046
2-[3-(4-hydroxy-2,3-dimethylphenyl)propyl]benzene-1,4-diol;4-[3-(4-methoxy-2,3-dimethylphenyl)propyl]benzene-1,3-diol
CID 161189941
4-[3-(2,4-dihydroxyphenyl)propyl]-3-methoxy-2-methylbenzaldehyde
CID 153250622
1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one
CID 103435068
4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,3-diol
CID 146465805
1-(2,4-dimethoxy-3-methylphenyl)-3,3-dimethylbutan-1-one
CID 95461337
1-cyano-N-[2-(2,4-dimethoxy-3-methylphenyl)ethyl]formamide
CID 115172516

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane (CID 158469781) is 1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane is C.COc1c(C(=O)CCc2ccc(O)cc2O)ccc(C)c1C.COc1ccc(CCC(=O)c2ccc(O)cc2O)c(OC)c1C.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane?
The InChIKey is HGFDWGRRCLKFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5.C18H20O4.CH4/c1-11-17(22-2)9-5-12(18(11)23-3)4-8-15(20)14-7-6-13(19)10-16(14)21;1-11-4-8-15(18(22-3)12(11)2)16(20)9-6-13-5-7-14(19)10-17(13)21;/h5-7,9-10,19,21H,4,8H2,1-3H3;4-5,7-8,10,19,21H,6,9H2,1-3H3;1H4.
What are the key properties of 1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane?
1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane has a molecular weight of 632.75 g/mol, XLogP of 7.41, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxy-3-methylphenyl)propan-1-one;3-(2,4-dihydroxyphenyl)-1-(2-methoxy-3,4-dimethylphenyl)propan-1-one;methane is sourced from PubChem (CID 158469781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).