[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate

C38H38O11 — CID 163689391

IUPAC[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2cc3cc(OC)cc(OC)c3o2)cc1.COc1cc(OC)c2oc(COc3ccc(CO)cc3)cc2c1
InChIInChI=1S/C20H20O6.C18H18O5/c1-4-24-20(21)13-5-7-15(8-6-13)25-12-17-10-14-9-16(22-2)11-18(23-3)19(14)26-17;1-20-15-7-13-8-16(23-18(13)17(9-15)21-2)11-22-14-5-3-12(10-19)4-6-14/h5-11H,4,12H2,1-3H3;3-9,19H,10-11H2,1-2H3
InChIKeyJRQJUEOQFCRGOD-UHFFFAOYSA-N
MW670.71 g/mol
LogP7.73
Rot. Bonds13

About [4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate

[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate (PubChem CID 163689391) has the molecular formula C38H38O11 and a molecular weight of 670.71 g/mol. Its IUPAC name is [4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate.

Molecular Properties

Compound Name[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate
PubChem CID163689391
Molecular FormulaC38H38O11
Molecular Weight670.71 g/mol
Exact Mass670.24
IUPAC Name[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2cc3cc(OC)cc(OC)c3o2)cc1.COc1cc(OC)c2oc(COc3ccc(CO)cc3)cc2c1
InChIInChI=1S/C20H20O6.C18H18O5/c1-4-24-20(21)13-5-7-15(8-6-13)25-12-17-10-14-9-16(22-2)11-18(23-3)19(14)26-17;1-20-15-7-13-8-16(23-18(13)17(9-15)21-2)11-22-14-5-3-12(10-19)4-6-14/h5-11H,4,12H2,1-3H3;3-9,19H,10-11H2,1-2H3
InChIKeyJRQJUEOQFCRGOD-UHFFFAOYSA-N
XLogP7.73
TPSA128.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.71
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
ethyl 5-[[4-(methoxymethyl)phenoxy]methyl]furan-2-carboxylate
CID 10017085
methyl 5-[(4-methoxycarbonylphenoxy)methyl]-2-methylfuran-3-carboxylate
CID 9019518
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
2-[(4-methoxyphenoxy)methyl]-1-benzofuran-6-carboxylic acid
CID 117179469
(5,7-dimethoxy-1-benzofuran-2-yl)methyl N-(2-oxo-1H-pyrimidin-6-yl)carbamate
CID 153333578
2-butyl-5,7-dimethoxy-1-benzofuran
CID 135058890
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2537878
ethyl 3,5-diiodo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 10602479

Frequently Asked Questions

What is the IUPAC name of [4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate?
The IUPAC name of [4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate (CID 163689391) is [4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate.
What is the SMILES notation for [4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate?
The canonical SMILES for [4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate is CCOC(=O)c1ccc(OCc2cc3cc(OC)cc(OC)c3o2)cc1.COc1cc(OC)c2oc(COc3ccc(CO)cc3)cc2c1.
What is the InChIKey of [4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate?
The InChIKey is JRQJUEOQFCRGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6.C18H18O5/c1-4-24-20(21)13-5-7-15(8-6-13)25-12-17-10-14-9-16(22-2)11-18(23-3)19(14)26-17;1-20-15-7-13-8-16(23-18(13)17(9-15)21-2)11-22-14-5-3-12(10-19)4-6-14/h5-11H,4,12H2,1-3H3;3-9,19H,10-11H2,1-2H3.
What are the key properties of [4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate?
[4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate has a molecular weight of 670.71 g/mol, XLogP of 7.73, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]phenyl]methanol;ethyl 4-[(5,7-dimethoxy-1-benzofuran-2-yl)methoxy]benzoate is sourced from PubChem (CID 163689391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).