3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid

C25H18F2N2O4 — CID 152763372

IUPAC3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(C(=O)C(=C(O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C25H18F2N2O4/c26-17-11-16(12-18(27)13-17)24(33)22(25-28-19-6-1-2-7-20(19)29-25)23(32)15-5-3-4-14(10-15)8-9-21(30)31/h1-7,10-13,33H,8-9H2,(H,28,29)(H,30,31)
InChIKeyVYBQGSFOAWCNHA-UHFFFAOYSA-N
MW448.43 g/mol
LogP5.17
Rot. Bonds7

About 3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid

3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid (PubChem CID 152763372) has the molecular formula C25H18F2N2O4 and a molecular weight of 448.43 g/mol. Its IUPAC name is 3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid
PubChem CID152763372
Molecular FormulaC25H18F2N2O4
Molecular Weight448.43 g/mol
Exact Mass448.12
IUPAC Name3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(C(=O)C(=C(O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C25H18F2N2O4/c26-17-11-16(12-18(27)13-17)24(33)22(25-28-19-6-1-2-7-20(19)29-25)23(32)15-5-3-4-14(10-15)8-9-21(30)31/h1-7,10-13,33H,8-9H2,(H,28,29)(H,30,31)
InChIKeyVYBQGSFOAWCNHA-UHFFFAOYSA-N
XLogP5.17
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(3-acetylphenyl)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-en-1-one
CID 152746057
(E)-2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one
CID 135962001
2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-1-[4-(1,2-dihydroxyethyl)phenyl]-3-hydroxyprop-2-en-1-one
CID 152777411
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 152751441
2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 152755136
1-[2-[1-(3,5-difluorophenyl)-1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl]-3H-benzimidazol-5-yl]-3-phenylthiourea
CID 152744628
2-(1H-benzimidazol-2-yl)-3-hydroxy-1-phenyl-3-[3-(pyridin-3-ylmethylamino)phenyl]prop-2-en-1-one;hydrochloride
CID 157182034
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-1-(1-methylpyridin-1-ium-4-yl)-3-phenylprop-2-en-1-one iodide
CID 135731821
(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
(Z)-2-(1H-benzimidazol-2-yl)-1-(3-fluorophenyl)-3-hydroxy-3-[3-(2-methoxy-1,3-dioxolan-4-yl)phenyl]prop-2-en-1-one
CID 135461284
3-(3,5-difluorophenyl)propanoic acid;fluorobenzene
CID 144589467
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid (CID 152763372) is 3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid is O=C(O)CCc1cccc(C(=O)C(=C(O)c2cc(F)cc(F)c2)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid?
The InChIKey is VYBQGSFOAWCNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O4/c26-17-11-16(12-18(27)13-17)24(33)22(25-28-19-6-1-2-7-20(19)29-25)23(32)15-5-3-4-14(10-15)8-9-21(30)31/h1-7,10-13,33H,8-9H2,(H,28,29)(H,30,31).
What are the key properties of 3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid?
3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid has a molecular weight of 448.43 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(1H-benzimidazol-2-yl)-3-(3,5-difluorophenyl)-3-hydroxyprop-2-enoyl]phenyl]propanoic acid is sourced from PubChem (CID 152763372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).