ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone

C41H58O6 — CID 160861227

IUPACethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone
SMILESCC.CC.CC.CC.COc1ccc(Cc2ccc(O)c(C(C)=O)c2)cc1.COc1ccc(Cc2ccc(OC)c(C(C)=O)c2)cc1
InChIInChI=1S/C17H18O3.C16H16O3.4C2H6/c1-12(18)16-11-14(6-9-17(16)20-3)10-13-4-7-15(19-2)8-5-13;1-11(17)15-10-13(5-8-16(15)18)9-12-3-6-14(19-2)7-4-12;4*1-2/h4-9,11H,10H2,1-3H3;3-8,10,18H,9H2,1-2H3;4*1-2H3
InChIKeySKMZMRQUHJNYJB-UHFFFAOYSA-N
MW646.91 g/mol
LogP10.80
Rot. Bonds9

About ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone

ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone (PubChem CID 160861227) has the molecular formula C41H58O6 and a molecular weight of 646.91 g/mol. Its IUPAC name is ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone.

Molecular Properties

Compound Nameethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone
PubChem CID160861227
Molecular FormulaC41H58O6
Molecular Weight646.91 g/mol
Exact Mass646.42
IUPAC Nameethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone
SMILESCC.CC.CC.CC.COc1ccc(Cc2ccc(O)c(C(C)=O)c2)cc1.COc1ccc(Cc2ccc(OC)c(C(C)=O)c2)cc1
InChIInChI=1S/C17H18O3.C16H16O3.4C2H6/c1-12(18)16-11-14(6-9-17(16)20-3)10-13-4-7-15(19-2)8-5-13;1-11(17)15-10-13(5-8-16(15)18)9-12-3-6-14(19-2)7-4-12;4*1-2/h4-9,11H,10H2,1-3H3;3-8,10,18H,9H2,1-2H3;4*1-2H3
InChIKeySKMZMRQUHJNYJB-UHFFFAOYSA-N
XLogP10.80
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone
CID 91044178
1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone
CID 22961575
1-(5-benzyl-2-methoxyphenyl)ethanone
CID 10681517
methyl 2-[2-methoxycarbonyl-4-[(4-methoxyphenyl)methyl]phenoxy]-5-[(4-methoxyphenyl)methyl]benzoate;methyl 2-methoxy-5-[[4-[4-[(4-methoxy-3-methoxycarbonylphenyl)methyl]phenoxy]phenyl]methyl]benzoate
CID 160887785
1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 91863953
1-[4-[(4-methoxyphenyl)methyl]furan-2-yl]ethanone
CID 141104221
1-[2-hydroxy-5-(2-methoxyethoxymethyl)phenyl]ethanone
CID 19045307
methyl 5-[2-(2-acetyl-5-methoxyphenyl)ethyl]-2-hydroxybenzoate
CID 25022723
N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 164627851
1-[4,5-difluoro-2-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 71248787
4-methoxy-2-[(4-methoxyphenyl)methyl]phenol
CID 67461298
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone?
The IUPAC name of ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone (CID 160861227) is ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone.
What is the SMILES notation for ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone?
The canonical SMILES for ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone is CC.CC.CC.CC.COc1ccc(Cc2ccc(O)c(C(C)=O)c2)cc1.COc1ccc(Cc2ccc(OC)c(C(C)=O)c2)cc1.
What is the InChIKey of ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone?
The InChIKey is SKMZMRQUHJNYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3.C16H16O3.4C2H6/c1-12(18)16-11-14(6-9-17(16)20-3)10-13-4-7-15(19-2)8-5-13;1-11(17)15-10-13(5-8-16(15)18)9-12-3-6-14(19-2)7-4-12;4*1-2/h4-9,11H,10H2,1-3H3;3-8,10,18H,9H2,1-2H3;4*1-2H3.
What are the key properties of ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone?
ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone has a molecular weight of 646.91 g/mol, XLogP of 10.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone;1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone is sourced from PubChem (CID 160861227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).