(E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol

C24H26F6O3 — CID 10344902

IUPAC(E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol
SMILESCc1cc(CCCc2ccc(CO)c(CO)c2)ccc1/C=C/C(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H26F6O3/c1-15-11-16(3-2-4-17-6-8-19(13-31)20(12-17)14-32)5-7-18(15)9-10-21(33)22(23(25,26)27)24(28,29)30/h5-12,21-22,31-33H,2-4,13-14H2,1H3/b10-9+
InChIKeyWKYZAZDCVQCUTG-MDZDMXLPSA-N
MW476.46 g/mol
LogP5.27
Rot. Bonds9

About (E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol

(E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol (PubChem CID 10344902) has the molecular formula C24H26F6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is (E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol
PubChem CID10344902
Molecular FormulaC24H26F6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Name(E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol
SMILESCc1cc(CCCc2ccc(CO)c(CO)c2)ccc1/C=C/C(O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H26F6O3/c1-15-11-16(3-2-4-17-6-8-19(13-31)20(12-17)14-32)5-7-18(15)9-10-21(33)22(23(25,26)27)24(28,29)30/h5-12,21-22,31-33H,2-4,13-14H2,1H3/b10-9+
InChIKeyWKYZAZDCVQCUTG-MDZDMXLPSA-N
XLogP5.27
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol?
The IUPAC name of (E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol (CID 10344902) is (E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol.
What is the SMILES notation for (E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol?
The canonical SMILES for (E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol is Cc1cc(CCCc2ccc(CO)c(CO)c2)ccc1/C=C/C(O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol?
The InChIKey is WKYZAZDCVQCUTG-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H26F6O3/c1-15-11-16(3-2-4-17-6-8-19(13-31)20(12-17)14-32)5-7-18(15)9-10-21(33)22(23(25,26)27)24(28,29)30/h5-12,21-22,31-33H,2-4,13-14H2,1H3/b10-9+.
What are the key properties of (E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol?
(E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol has a molecular weight of 476.46 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-methylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-ol is sourced from PubChem (CID 10344902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).