1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one

C24H21F3N2O2 — CID 143702625

IUPAC1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one
SMILESC=C(/C=C\C(=C)C(F)(F)F)OCc1nc2ccc(-c3ccccc3C(=O)CC)cc2[nH]1
InChIInChI=1S/C24H21F3N2O2/c1-4-22(30)19-8-6-5-7-18(19)17-11-12-20-21(13-17)29-23(28-20)14-31-16(3)10-9-15(2)24(25,26)27/h5-13H,2-4,14H2,1H3,(H,28,29)/b10-9-
InChIKeyCLLYKFGDSBGARE-KTKRTIGZSA-N
MW426.44 g/mol
LogP6.53
Rot. Bonds8

About 1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one

1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one (PubChem CID 143702625) has the molecular formula C24H21F3N2O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one
PubChem CID143702625
Molecular FormulaC24H21F3N2O2
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one
SMILESC=C(/C=C\C(=C)C(F)(F)F)OCc1nc2ccc(-c3ccccc3C(=O)CC)cc2[nH]1
InChIInChI=1S/C24H21F3N2O2/c1-4-22(30)19-8-6-5-7-18(19)17-11-12-20-21(13-17)29-23(28-20)14-31-16(3)10-9-15(2)24(25,26)27/h5-13H,2-4,14H2,1H3,(H,28,29)/b10-9-
InChIKeyCLLYKFGDSBGARE-KTKRTIGZSA-N
XLogP6.53
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one?
The IUPAC name of 1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one (CID 143702625) is 1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one is C=C(/C=C\C(=C)C(F)(F)F)OCc1nc2ccc(-c3ccccc3C(=O)CC)cc2[nH]1.
What is the InChIKey of 1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one?
The InChIKey is CLLYKFGDSBGARE-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H21F3N2O2/c1-4-22(30)19-8-6-5-7-18(19)17-11-12-20-21(13-17)29-23(28-20)14-31-16(3)10-9-15(2)24(25,26)27/h5-13H,2-4,14H2,1H3,(H,28,29)/b10-9-.
What are the key properties of 1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one?
1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one has a molecular weight of 426.44 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxymethyl]-3H-benzimidazol-5-yl]phenyl]propan-1-one is sourced from PubChem (CID 143702625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).