(E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one

C23H17FN2O2 — CID 175678296

IUPAC(E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OCc2ccc(F)cc2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H17FN2O2/c24-18-11-8-17(9-12-18)15-28-19-5-3-4-16(14-19)10-13-22(27)23-25-20-6-1-2-7-21(20)26-23/h1-14H,15H2,(H,25,26)/b13-10+
InChIKeyLFIOXMLNGUHAOK-JLHYYAGUSA-N
MW372.40 g/mol
LogP5.18
Rot. Bonds6

About (E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one

(E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 175678296) has the molecular formula C23H17FN2O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is (E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one
PubChem CID175678296
Molecular FormulaC23H17FN2O2
Molecular Weight372.40 g/mol
Exact Mass372.13
IUPAC Name(E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(OCc2ccc(F)cc2)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H17FN2O2/c24-18-11-8-17(9-12-18)15-28-19-5-3-4-16(14-19)10-13-22(27)23-25-20-6-1-2-7-21(20)26-23/h1-14H,15H2,(H,25,26)/b13-10+
InChIKeyLFIOXMLNGUHAOK-JLHYYAGUSA-N
XLogP5.18
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91685524
(E)-3-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 58740567
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 39756899
(E)-1-(1H-benzimidazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 10591544
(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361
(E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 6153182
1H-benzimidazol-2-yl-(4-phenylmethoxyphenyl)methanone
CID 13162273
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 137266459
4-hydroxy-3-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid
CID 54348425
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one (CID 175678296) is (E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(OCc2ccc(F)cc2)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one?
The InChIKey is LFIOXMLNGUHAOK-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H17FN2O2/c24-18-11-8-17(9-12-18)15-28-19-5-3-4-16(14-19)10-13-22(27)23-25-20-6-1-2-7-21(20)26-23/h1-14H,15H2,(H,25,26)/b13-10+.
What are the key properties of (E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one?
(E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 372.40 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1H-benzimidazol-2-yl)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 175678296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).