(E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one

C21H15BrN2O2 — CID 175670538

IUPAC(E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)c1nc2ccccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C21H15BrN2O2/c22-16-9-7-15(8-10-16)14-24-19-6-2-1-5-18(19)23-21(24)20(25)12-11-17-4-3-13-26-17/h1-13H,14H2/b12-11+
InChIKeyQUHBAVXWCWKEAL-VAWYXSNFSA-N
MW407.27 g/mol
LogP5.34
Rot. Bonds5

About (E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 175670538) has the molecular formula C21H15BrN2O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is (E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID175670538
Molecular FormulaC21H15BrN2O2
Molecular Weight407.27 g/mol
Exact Mass406.03
IUPAC Name(E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)c1nc2ccccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C21H15BrN2O2/c22-16-9-7-15(8-10-16)14-24-19-6-2-1-5-18(19)23-21(24)20(25)12-11-17-4-3-13-26-17/h1-13H,14H2/b12-11+
InChIKeyQUHBAVXWCWKEAL-VAWYXSNFSA-N
XLogP5.34
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.27
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]prop-2-en-1-one
CID 6478363
(E)-3-(3-bromophenyl)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]prop-2-en-1-one
CID 175678303
(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
CID 175670593
2-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]benzimidazole
CID 6155001
(E)-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 175670562
(E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide
CID 40785211
(E)-1-(1-benzylbenzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 177248540
(E)-N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(furan-2-yl)-N-methylprop-2-enamide
CID 51096299
(E)-N-[(1R)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide
CID 7008990
1-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethanone
CID 11715904
(E)-1,2-bis(1-benzylbenzimidazol-2-yl)ethene-1,2-diol
CID 3113691
N-[1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16969973

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 175670538) is (E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)c1nc2ccccc2n1Cc1ccc(Br)cc1.
What is the InChIKey of (E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is QUHBAVXWCWKEAL-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H15BrN2O2/c22-16-9-7-15(8-10-16)14-24-19-6-2-1-5-18(19)23-21(24)20(25)12-11-17-4-3-13-26-17/h1-13H,14H2/b12-11+.
What are the key properties of (E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 407.27 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 175670538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).