(E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one

C27H23FN2O6 — CID 135962008

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one
SMILESO=C(/C(=C(/O)c1cccc(C2COC(C(O)CO)O2)c1)c1nc2ccccc2[nH]1)c1cccc(F)c1
InChIInChI=1S/C27H23FN2O6/c28-18-8-4-7-17(12-18)25(34)23(26-29-19-9-1-2-10-20(19)30-26)24(33)16-6-3-5-15(11-16)22-14-35-27(36-22)21(32)13-31/h1-12,21-22,27,31-33H,13-14H2,(H,29,30)/b24-23-
InChIKeyJTFIBQLLAYREHW-VHXPQNKSSA-N
MW490.49 g/mol
LogP3.78
Rot. Bonds7

About (E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one

(E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one (PubChem CID 135962008) has the molecular formula C27H23FN2O6 and a molecular weight of 490.49 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one
PubChem CID135962008
Molecular FormulaC27H23FN2O6
Molecular Weight490.49 g/mol
Exact Mass490.15
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one
SMILESO=C(/C(=C(/O)c1cccc(C2COC(C(O)CO)O2)c1)c1nc2ccccc2[nH]1)c1cccc(F)c1
InChIInChI=1S/C27H23FN2O6/c28-18-8-4-7-17(12-18)25(34)23(26-29-19-9-1-2-10-20(19)30-26)24(33)16-6-3-5-15(11-16)22-14-35-27(36-22)21(32)13-31/h1-12,21-22,27,31-33H,13-14H2,(H,29,30)/b24-23-
InChIKeyJTFIBQLLAYREHW-VHXPQNKSSA-N
XLogP3.78
TPSA124.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one (CID 135962008) is (E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one is O=C(/C(=C(/O)c1cccc(C2COC(C(O)CO)O2)c1)c1nc2ccccc2[nH]1)c1cccc(F)c1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one?
The InChIKey is JTFIBQLLAYREHW-VHXPQNKSSA-N. The full InChI is InChI=1S/C27H23FN2O6/c28-18-8-4-7-17(12-18)25(34)23(26-29-19-9-1-2-10-20(19)30-26)24(33)16-6-3-5-15(11-16)22-14-35-27(36-22)21(32)13-31/h1-12,21-22,27,31-33H,13-14H2,(H,29,30)/b24-23-.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one?
(E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one has a molecular weight of 490.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[3-[2-(1,2-dihydroxyethyl)-1,3-dioxolan-4-yl]phenyl]-1-(3-fluorophenyl)-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 135962008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).