2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol

C21H28O4 — CID 129085416

IUPAC2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol
SMILESCOc1ccc(Cc2ccc(CO)c(C(C)(C)O)c2)cc1C(C)(C)O
InChIInChI=1S/C21H28O4/c1-20(2,23)17-11-14(6-8-16(17)13-22)10-15-7-9-19(25-5)18(12-15)21(3,4)24/h6-9,11-12,22-24H,10,13H2,1-5H3
InChIKeyXCZFPELWKQDDOO-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.23
Rot. Bonds6

About 2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol

2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol (PubChem CID 129085416) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol
PubChem CID129085416
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol
SMILESCOc1ccc(Cc2ccc(CO)c(C(C)(C)O)c2)cc1C(C)(C)O
InChIInChI=1S/C21H28O4/c1-20(2,23)17-11-14(6-8-16(17)13-22)10-15-7-9-19(25-5)18(12-15)21(3,4)24/h6-9,11-12,22-24H,10,13H2,1-5H3
InChIKeyXCZFPELWKQDDOO-UHFFFAOYSA-N
XLogP3.23
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol with MolForge

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Related Compounds

2-[2-methoxy-5-(methoxymethyl)phenyl]propan-2-ol
CID 117300505
4-(5-ethyl-2-methoxyphenyl)pentane-1,4-diol
CID 116861564
2-[2,5-bis(2-hydroxypropan-2-yl)-4-methoxyphenyl]propan-2-ol
CID 59095315
methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate
CID 110780471
(5-benzyl-2-methoxyphenyl)methanediol
CID 70401164
2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propan-2-ol
CID 117353561
[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methanol
CID 139947952
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
[3-ditert-butylphosphanyl-4-methoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]methanol
CID 135193691
[3-[5-(hydroxymethyl)-2-methoxyphenyl]-4-methoxyphenyl]methanol
CID 642903
2-iodo-4-[(3-iodo-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 139881431
1-amino-3-(3-tert-butyl-4-methoxyphenyl)propan-2-ol
CID 116859135

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol (CID 129085416) is 2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol is COc1ccc(Cc2ccc(CO)c(C(C)(C)O)c2)cc1C(C)(C)O.
What is the InChIKey of 2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol?
The InChIKey is XCZFPELWKQDDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-20(2,23)17-11-14(6-8-16(17)13-22)10-15-7-9-19(25-5)18(12-15)21(3,4)24/h6-9,11-12,22-24H,10,13H2,1-5H3.
What are the key properties of 2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol?
2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol has a molecular weight of 344.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-5-[[3-(2-hydroxypropan-2-yl)-4-methoxyphenyl]methyl]phenyl]propan-2-ol is sourced from PubChem (CID 129085416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).