3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol

C27H32O4 — CID 70143317

IUPAC3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol
SMILESCCC(CCO)c1ccc(-c2cccc(COc3ccc(CO)c(CO)c3)c2)c(C)c1
InChIInChI=1S/C27H32O4/c1-3-21(11-12-28)22-8-10-27(19(2)13-22)23-6-4-5-20(14-23)18-31-26-9-7-24(16-29)25(15-26)17-30/h4-10,13-15,21,28-30H,3,11-12,16-18H2,1-2H3
InChIKeyNARHDRWMQFFBPR-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.10
Rot. Bonds10

About 3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol

3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol (PubChem CID 70143317) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol.

Molecular Properties

Compound Name3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol
PubChem CID70143317
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol
SMILESCCC(CCO)c1ccc(-c2cccc(COc3ccc(CO)c(CO)c3)c2)c(C)c1
InChIInChI=1S/C27H32O4/c1-3-21(11-12-28)22-8-10-27(19(2)13-22)23-6-4-5-20(14-23)18-31-26-9-7-24(16-29)25(15-26)17-30/h4-10,13-15,21,28-30H,3,11-12,16-18H2,1-2H3
InChIKeyNARHDRWMQFFBPR-UHFFFAOYSA-N
XLogP5.10
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol with MolForge

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Related Compounds

2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 175112900
3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid
CID 59132665
1-hexan-3-yl-3-phenylmethoxybenzene
CID 91388461
1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol
CID 70142648
3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 22606897
[4-[[3-[(E)-6-ethyloct-2-en-2-yl]phenoxy]methyl]-2-(hydroxymethyl)phenyl]methanol
CID 141024330
3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 22606957
1-[[3-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]phenyl]methyl]piperidin-4-ol
CID 166377132
2-phenyl-5-phenylmethoxyphenol
CID 123808909
methyl 3-[4-[[3-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]propanoate
CID 58903192
5-[[4-[[3-[2-(hydroxymethyl)-4-(3-hydroxypropoxy)phenyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 42602320
(3R)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal
CID 11449392

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol?
The IUPAC name of 3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol (CID 70143317) is 3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol.
What is the SMILES notation for 3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol?
The canonical SMILES for 3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol is CCC(CCO)c1ccc(-c2cccc(COc3ccc(CO)c(CO)c3)c2)c(C)c1.
What is the InChIKey of 3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol?
The InChIKey is NARHDRWMQFFBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4/c1-3-21(11-12-28)22-8-10-27(19(2)13-22)23-6-4-5-20(14-23)18-31-26-9-7-24(16-29)25(15-26)17-30/h4-10,13-15,21,28-30H,3,11-12,16-18H2,1-2H3.
What are the key properties of 3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol?
3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol has a molecular weight of 420.55 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol is sourced from PubChem (CID 70143317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).