2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C29H30F6O4 — CID 11977557

IUPAC2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1cc(OCc2ccc(CO)c(CO)c2)ccc1CC
InChIInChI=1S/C29H30F6O4/c1-3-5-20-13-23(27(38,28(30,31)32)29(33,34)35)9-11-25(20)26-14-24(10-8-19(26)4-2)39-17-18-6-7-21(15-36)22(12-18)16-37/h6-14,36-38H,3-5,15-17H2,1-2H3
InChIKeyHYZHJBVQYLTOJC-UHFFFAOYSA-N
MW556.54 g/mol
LogP6.74
Rot. Bonds10

About 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11977557) has the molecular formula C29H30F6O4 and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11977557
Molecular FormulaC29H30F6O4
Molecular Weight556.54 g/mol
Exact Mass556.20
IUPAC Name2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1cc(OCc2ccc(CO)c(CO)c2)ccc1CC
InChIInChI=1S/C29H30F6O4/c1-3-5-20-13-23(27(38,28(30,31)32)29(33,34)35)9-11-25(20)26-14-24(10-8-19(26)4-2)39-17-18-6-7-21(15-36)22(12-18)16-37/h6-14,36-38H,3-5,15-17H2,1-2H3
InChIKeyHYZHJBVQYLTOJC-UHFFFAOYSA-N
XLogP6.74
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-ethyl-3-[2-ethyl-4-(3-hydroxypentan-3-yl)phenyl]phenoxy]methyl]-2-(hydroxymethyl)-6-methylphenol
CID 140556409
3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 22606957
2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 22345648
3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 22606897
3-[4-[4-[(4-butylphenyl)methoxy]-2-ethylphenyl]-3-ethylphenyl]propan-1-ol
CID 118150653
2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol
CID 159652587
7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol
CID 57058058
3-[4-[4-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]thiophen-2-yl]-3-ethylphenyl]pentan-3-ol
CID 10225161
3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 10159537
1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentan-1-one
CID 91584767
(Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol
CID 87435429
5-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]butyl]-5-methylimidazolidine-2,4-dione
CID 59234945

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11977557) is 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1-c1cc(OCc2ccc(CO)c(CO)c2)ccc1CC.
What is the InChIKey of 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is HYZHJBVQYLTOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6O4/c1-3-5-20-13-23(27(38,28(30,31)32)29(33,34)35)9-11-25(20)26-14-24(10-8-19(26)4-2)39-17-18-6-7-21(15-36)22(12-18)16-37/h6-14,36-38H,3-5,15-17H2,1-2H3.
What are the key properties of 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 556.54 g/mol, XLogP of 6.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11977557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).