2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C29H30F6O3 — CID 22345648

IUPAC2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCc1c(CCc2ccc(CO)c(CO)c2)ccc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H30F6O3/c1-3-4-25-20(9-6-19-7-10-22(16-36)23(15-19)17-37)8-5-18(2)26(25)21-11-13-24(14-12-21)27(38,28(30,31)32)29(33,34)35/h5,7-8,10-15,36-38H,3-4,6,9,16-17H2,1-2H3
InChIKeyAPEFYGLWXDBJHO-UHFFFAOYSA-N
MW540.54 g/mol
LogP6.70
Rot. Bonds9

About 2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 22345648) has the molecular formula C29H30F6O3 and a molecular weight of 540.54 g/mol. Its IUPAC name is 2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID22345648
Molecular FormulaC29H30F6O3
Molecular Weight540.54 g/mol
Exact Mass540.21
IUPAC Name2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCc1c(CCc2ccc(CO)c(CO)c2)ccc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H30F6O3/c1-3-4-25-20(9-6-19-7-10-22(16-36)23(15-19)17-37)8-5-18(2)26(25)21-11-13-24(14-12-21)27(38,28(30,31)32)29(33,34)35/h5,7-8,10-15,36-38H,3-4,6,9,16-17H2,1-2H3
InChIKeyAPEFYGLWXDBJHO-UHFFFAOYSA-N
XLogP6.70
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11977557
1,1,1,3,3,3-hexafluoro-2-(3-propylphenyl)propan-2-ol
CID 20728974
2-methyl-4-propyl-1-[4-(trifluoromethyl)phenyl]benzene
CID 142940681
2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14438707
(2-bromo-4-methyl-3-propylphenyl)methanol
CID 142279408
1,3,5-tripropyl-2-[4-(trifluoromethyl)phenyl]benzene
CID 123667290
2-[4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118395946
[5-(2-fluoropropan-2-yl)-2-methylphenyl]methanol
CID 84658586
[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methanol
CID 22280004
1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 631065
4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methylbenzaldehyde
CID 89189371
1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pentyl]phenyl]propan-2-ol
CID 118531960

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 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) is 2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCCc1c(CCc2ccc(CO)c(CO)c2)ccc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is APEFYGLWXDBJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6O3/c1-3-4-25-20(9-6-19-7-10-22(16-36)23(15-19)17-37)8-5-18(2)26(25)21-11-13-24(14-12-21)27(38,28(30,31)32)29(33,34)35/h5,7-8,10-15,36-38H,3-4,6,9,16-17H2,1-2H3.
What are the key properties of 2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 540.54 g/mol, XLogP of 6.70, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]-6-methyl-2-propylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 22345648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).