methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate

C22H28O8 — CID 144758132

IUPACmethyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
SMILESCOC(=O)C(CCc1ccc(O)c(OC)c1)Cc1ccc(O)c(OC)c1.COC=O
InChIInChI=1S/C20H24O6.C2H4O2/c1-24-18-11-13(5-8-16(18)21)4-7-15(20(23)26-3)10-14-6-9-17(22)19(12-14)25-2;1-4-2-3/h5-6,8-9,11-12,15,21-22H,4,7,10H2,1-3H3;2H,1H3
InChIKeyUYACRSSDYNIGNU-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.87
Rot. Bonds9

About methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate

methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate (PubChem CID 144758132) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
PubChem CID144758132
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Namemethyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
SMILESCOC(=O)C(CCc1ccc(O)c(OC)c1)Cc1ccc(O)c(OC)c1.COC=O
InChIInChI=1S/C20H24O6.C2H4O2/c1-24-18-11-13(5-8-16(18)21)4-7-15(20(23)26-3)10-14-6-9-17(22)19(12-14)25-2;1-4-2-3/h5-6,8-9,11-12,15,21-22H,4,7,10H2,1-3H3;2H,1H3
InChIKeyUYACRSSDYNIGNU-UHFFFAOYSA-N
XLogP2.87
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
2,7-bis[(4-hydroxy-3-methoxyphenyl)methyl]octanedioic acid
CID 122512055
3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
CID 150139580
methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
CID 143847693
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029
2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one
CID 163102634
ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate
CID 21224421
4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613
2-[(4-hydroxy-3-methoxyphenyl)methyl]decanamide
CID 68625712
CID 175936648
CID 175936648
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331

Frequently Asked Questions

What is the IUPAC name of methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate?
The IUPAC name of methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate (CID 144758132) is methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate.
What is the SMILES notation for methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate?
The canonical SMILES for methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate is COC(=O)C(CCc1ccc(O)c(OC)c1)Cc1ccc(O)c(OC)c1.COC=O.
What is the InChIKey of methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate?
The InChIKey is UYACRSSDYNIGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6.C2H4O2/c1-24-18-11-13(5-8-16(18)21)4-7-15(20(23)26-3)10-14-6-9-17(22)19(12-14)25-2;1-4-2-3/h5-6,8-9,11-12,15,21-22H,4,7,10H2,1-3H3;2H,1H3.
What are the key properties of methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate?
methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate has a molecular weight of 420.46 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate;methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate is sourced from PubChem (CID 144758132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).