1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol

C22H30O7 — CID 122629520

IUPAC1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol
SMILESCOc1c(C(C)O)cc(Oc2cc(C(C)O)c(OC)c(C(C)O)c2)cc1C(C)O
InChIInChI=1S/C22H30O7/c1-11(23)17-7-15(8-18(12(2)24)21(17)27-5)29-16-9-19(13(3)25)22(28-6)20(10-16)14(4)26/h7-14,23-26H,1-6H3
InChIKeyGXLWJIKVJXPMEU-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.71
Rot. Bonds8

About 1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol

1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol (PubChem CID 122629520) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol.

Molecular Properties

Compound Name1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol
PubChem CID122629520
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol
SMILESCOc1c(C(C)O)cc(Oc2cc(C(C)O)c(OC)c(C(C)O)c2)cc1C(C)O
InChIInChI=1S/C22H30O7/c1-11(23)17-7-15(8-18(12(2)24)21(17)27-5)29-16-9-19(13(3)25)22(28-6)20(10-16)14(4)26/h7-14,23-26H,1-6H3
InChIKeyGXLWJIKVJXPMEU-UHFFFAOYSA-N
XLogP3.71
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol with MolForge

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Related Compounds

1-(2,5-dimethoxy-3-methylsulfonylphenyl)ethanol
CID 117404933
1-(3,5-dichloro-2-methoxyphenyl)ethanol
CID 82267021
1-(3,5-difluoro-2-methoxyphenyl)ethanol
CID 84661308
1-(3-chloro-2,4,5-trimethoxyphenyl)ethanol
CID 84705859
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanol
CID 84692296
1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanol
CID 84706860
1-(5-methoxy-2-methylphenyl)ethanol
CID 84652412
1-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]ethanol
CID 84681646
1-(5-ethyl-3-fluoro-2-methoxyphenyl)ethanol
CID 84668298
1-(3-bromo-5-methoxy-2-methylphenyl)ethanol
CID 84704874
(1R)-1-[4-(3,5-dimethoxyphenoxy)phenyl]ethanol
CID 78941782
1-(2-fluoro-3,5-dimethoxyphenyl)ethanol
CID 117289259

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol?
The IUPAC name of 1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol (CID 122629520) is 1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol.
What is the SMILES notation for 1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol?
The canonical SMILES for 1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol is COc1c(C(C)O)cc(Oc2cc(C(C)O)c(OC)c(C(C)O)c2)cc1C(C)O.
What is the InChIKey of 1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol?
The InChIKey is GXLWJIKVJXPMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7/c1-11(23)17-7-15(8-18(12(2)24)21(17)27-5)29-16-9-19(13(3)25)22(28-6)20(10-16)14(4)26/h7-14,23-26H,1-6H3.
What are the key properties of 1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol?
1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol has a molecular weight of 406.48 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3,5-bis(1-hydroxyethyl)-4-methoxyphenoxy]-3-(1-hydroxyethyl)-2-methoxyphenyl]ethanol is sourced from PubChem (CID 122629520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).