1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone

C25H26O6 — CID 101366320

IUPAC1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone
SMILESCOc1cc(C(Oc2ccc(C(C)=O)cc2)C(C)Oc2ccccc2OC)ccc1O
InChIInChI=1S/C25H26O6/c1-16(26)18-9-12-20(13-10-18)31-25(19-11-14-21(27)24(15-19)29-4)17(2)30-23-8-6-5-7-22(23)28-3/h5-15,17,25,27H,1-4H3
InChIKeyICEFAYJDTJTEJS-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.20
Rot. Bonds9

About 1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone

1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone (PubChem CID 101366320) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone
PubChem CID101366320
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone
SMILESCOc1cc(C(Oc2ccc(C(C)=O)cc2)C(C)Oc2ccccc2OC)ccc1O
InChIInChI=1S/C25H26O6/c1-16(26)18-9-12-20(13-10-18)31-25(19-11-14-21(27)24(15-19)29-4)17(2)30-23-8-6-5-7-22(23)28-3/h5-15,17,25,27H,1-4H3
InChIKeyICEFAYJDTJTEJS-UHFFFAOYSA-N
XLogP5.20
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Diosmetin
CID 5281612
Vanillic Acid
CID 8468
Hesperetin
CID 72281
Luteolin
CID 5280445
Ethylvanillin
CID 8467
Acetovanillone
CID 2214
Silibinin
CID 31553
Epigallocatechin Gallate
CID 65064
Isorhamnetin
CID 5281654
Silibinin B
CID 1548994
Calycosin
CID 5280448
Glycitein
CID 5317750

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone (CID 101366320) is 1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone is COc1cc(C(Oc2ccc(C(C)=O)cc2)C(C)Oc2ccccc2OC)ccc1O.
What is the InChIKey of 1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone?
The InChIKey is ICEFAYJDTJTEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-16(26)18-9-12-20(13-10-18)31-25(19-11-14-21(27)24(15-19)29-4)17(2)30-23-8-6-5-7-22(23)28-3/h5-15,17,25,27H,1-4H3.
What are the key properties of 1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone?
1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone has a molecular weight of 422.48 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propoxy]phenyl]ethanone is sourced from PubChem (CID 101366320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).