[4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol

C21H28O7 — CID 134578778

IUPAC[4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol
SMILESCCc1cc(CO)c(CO)cc1OCCOc1cc(CO)c(CO)cc1OC
InChIInChI=1S/C21H28O7/c1-3-14-6-15(10-22)16(11-23)7-19(14)27-4-5-28-21-9-18(13-25)17(12-24)8-20(21)26-2/h6-9,22-25H,3-5,10-13H2,1-2H3
InChIKeyDYOYARHNVQGBER-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.68
Rot. Bonds11

About [4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol

[4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol (PubChem CID 134578778) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is [4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol.

Molecular Properties

Compound Name[4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol
PubChem CID134578778
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name[4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol
SMILESCCc1cc(CO)c(CO)cc1OCCOc1cc(CO)c(CO)cc1OC
InChIInChI=1S/C21H28O7/c1-3-14-6-15(10-22)16(11-23)7-19(14)27-4-5-28-21-9-18(13-25)17(12-24)8-20(21)26-2/h6-9,22-25H,3-5,10-13H2,1-2H3
InChIKeyDYOYARHNVQGBER-UHFFFAOYSA-N
XLogP1.68
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-4,5-dimethoxyphenyl)methanol
CID 14094580
(5-chloro-2-ethyl-4-methoxyphenyl)methanol
CID 84669748
[4-(hydroxymethyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanol
CID 86247130
(2-bromo-5-ethoxy-4-methoxyphenyl)methanol
CID 893488
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
[2-[(E)-but-2-enyl]-5-ethoxy-4-methoxyphenyl]methanol
CID 23247254
1-[5-ethyl-2-(hydroxymethyl)-4-methoxyphenyl]propan-1-one
CID 118438431
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
(4,5-dimethoxy-2-phenylmethoxyphenyl)methanol
CID 53441132
(6-ethoxy-7-methoxynaphthalen-1-yl)methanol;hydrochloride
CID 172703770
2,5-diethyl-4-methoxyphenol
CID 162375149

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol?
The IUPAC name of [4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol (CID 134578778) is [4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol.
What is the SMILES notation for [4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol?
The canonical SMILES for [4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol is CCc1cc(CO)c(CO)cc1OCCOc1cc(CO)c(CO)cc1OC.
What is the InChIKey of [4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol?
The InChIKey is DYOYARHNVQGBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O7/c1-3-14-6-15(10-22)16(11-23)7-19(14)27-4-5-28-21-9-18(13-25)17(12-24)8-20(21)26-2/h6-9,22-25H,3-5,10-13H2,1-2H3.
What are the key properties of [4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol?
[4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol has a molecular weight of 392.45 g/mol, XLogP of 1.68, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol is sourced from PubChem (CID 134578778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).