3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol

C27H32O4 — CID 174444098

IUPAC3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(-c2cc(OCc3ccc(CO)cc3)ccc2OC)c(C)c1
InChIInChI=1S/C27H32O4/c1-5-27(29,6-2)22-11-13-24(19(3)15-22)25-16-23(12-14-26(25)30-4)31-18-21-9-7-20(17-28)8-10-21/h7-16,28-29H,5-6,17-18H2,1-4H3
InChIKeyZCDOLBLVFUUTJI-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.75
Rot. Bonds9

About 3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol

3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol (PubChem CID 174444098) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol.

Molecular Properties

Compound Name3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol
PubChem CID174444098
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccc(-c2cc(OCc3ccc(CO)cc3)ccc2OC)c(C)c1
InChIInChI=1S/C27H32O4/c1-5-27(29,6-2)22-11-13-24(19(3)15-22)25-16-23(12-14-26(25)30-4)31-18-21-9-7-20(17-28)8-10-21/h7-16,28-29H,5-6,17-18H2,1-4H3
InChIKeyZCDOLBLVFUUTJI-UHFFFAOYSA-N
XLogP5.75
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol with MolForge

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Related Compounds

3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 22606897
3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 22606957
4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol
CID 140556409
3-[6-[3-[[3-(hydroxymethyl)-4-methoxyphenyl]methoxy]phenyl]-3-pyridinyl]pentan-3-ol
CID 174457698
[3-[5-(hydroxymethyl)-2-methoxyphenyl]-4-methoxyphenyl]methanol
CID 642903
3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 10159537
[4-[[4-[[4-(hydroxymethyl)phenoxy]methyl]-2,5-dimethoxyphenyl]methoxy]phenyl]methanol
CID 101236139
3-[4-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 150251022
[3-(4-ethoxyphenyl)-4-methoxyphenyl]methanol
CID 94272407
3-[3-(naphthalen-2-ylmethoxy)phenyl]pentan-3-ol
CID 22406587
[4-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]methanol
CID 107723971
[4-[[4-(aminomethyl)phenyl]methoxy]-3-methoxyphenyl]methanol
CID 107742818

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol?
The IUPAC name of 3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol (CID 174444098) is 3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol.
What is the SMILES notation for 3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol?
The canonical SMILES for 3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol is CCC(O)(CC)c1ccc(-c2cc(OCc3ccc(CO)cc3)ccc2OC)c(C)c1.
What is the InChIKey of 3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol?
The InChIKey is ZCDOLBLVFUUTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4/c1-5-27(29,6-2)22-11-13-24(19(3)15-22)25-16-23(12-14-26(25)30-4)31-18-21-9-7-20(17-28)8-10-21/h7-16,28-29H,5-6,17-18H2,1-4H3.
What are the key properties of 3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol?
3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol has a molecular weight of 420.55 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[4-(hydroxymethyl)phenyl]methoxy]-2-methoxyphenyl]-3-methylphenyl]pentan-3-ol is sourced from PubChem (CID 174444098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).