1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol

C27H32O4 — CID 70142648

IUPAC1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol
SMILESCCCCC(O)c1ccc(-c2cccc(OCc3ccc(CO)c(CO)c3)c2C)cc1
InChIInChI=1S/C27H32O4/c1-3-4-7-26(30)22-13-11-21(12-14-22)25-6-5-8-27(19(25)2)31-18-20-9-10-23(16-28)24(15-20)17-29/h5-6,8-15,26,28-30H,3-4,7,16-18H2,1-2H3
InChIKeyHUJHKENGSRYPBS-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.45
Rot. Bonds10

About 1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol

1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol (PubChem CID 70142648) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol.

Molecular Properties

Compound Name1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol
PubChem CID70142648
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol
SMILESCCCCC(O)c1ccc(-c2cccc(OCc3ccc(CO)c(CO)c3)c2C)cc1
InChIInChI=1S/C27H32O4/c1-3-4-7-26(30)22-13-11-21(12-14-22)25-6-5-8-27(19(25)2)31-18-20-9-10-23(16-28)24(15-20)17-29/h5-6,8-15,26,28-30H,3-4,7,16-18H2,1-2H3
InChIKeyHUJHKENGSRYPBS-UHFFFAOYSA-N
XLogP5.45
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 ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 10182294
8-[2-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylnonan-3-ol
CID 70187711
(2-methyl-3-phenylmethoxyphenyl)methanol
CID 58087471
3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol
CID 70143317
phenylmethanol;1-phenylpentan-1-ol
CID 160862998
ethane;(2-methyl-3-phenylmethoxyphenyl)methanol
CID 143384106
1-[4-(2,5-diaminophenyl)phenyl]pentan-1-ol;dihydrochloride
CID 70163920
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
[2-[(4-methylphenyl)methoxy]phenyl]methanol
CID 887273
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
(1S)-1-phenylpentan-1-ol
CID 6992754
1-[4-[4-[4-[[2,3-difluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]-2,3-difluorophenyl]phenyl]butan-1-ol
CID 89124722

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol?
The IUPAC name of 1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol (CID 70142648) is 1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol.
What is the SMILES notation for 1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol?
The canonical SMILES for 1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol is CCCCC(O)c1ccc(-c2cccc(OCc3ccc(CO)c(CO)c3)c2C)cc1.
What is the InChIKey of 1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol?
The InChIKey is HUJHKENGSRYPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4/c1-3-4-7-26(30)22-13-11-21(12-14-22)25-6-5-8-27(19(25)2)31-18-20-9-10-23(16-28)24(15-20)17-29/h5-6,8-15,26,28-30H,3-4,7,16-18H2,1-2H3.
What are the key properties of 1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol?
1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol has a molecular weight of 420.55 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]phenyl]pentan-1-ol is sourced from PubChem (CID 70142648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).