methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate

C24H18N2O3 — CID 4177278

IUPACmethyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H18N2O3/c1-29-24(28)18-13-11-16(12-14-18)15-19(22(27)17-7-3-2-4-8-17)23-25-20-9-5-6-10-21(20)26-23/h2-15H,1H3,(H,25,26)
InChIKeyMOUVAVMBHYPYPW-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.77
Rot. Bonds5

About methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate

methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate (PubChem CID 4177278) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate
PubChem CID4177278
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Namemethyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H18N2O3/c1-29-24(28)18-13-11-16(12-14-18)15-19(22(27)17-7-3-2-4-8-17)23-25-20-9-5-6-10-21(20)26-23/h2-15H,1H3,(H,25,26)
InChIKeyMOUVAVMBHYPYPW-UHFFFAOYSA-N
XLogP4.77
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-2-(benzenesulfonyl)-2-(1H-benzimidazol-2-yl)ethenyl]benzoate
CID 6224133
3-[(Z)-1-(4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one
CID 92929852
4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile
CID 94364266
2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-1-phenylprop-2-en-1-one
CID 2861223
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 92911953
3-[(Z)-1-(4-hydroxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one
CID 135874837
2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 3999698
2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 3507291
N-[(Z)-1-(1H-benzimidazol-2-yl)-2-(4-methylphenyl)ethenyl]benzamide
CID 5388012
(Z)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 6515964
methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride
CID 91941964
(E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 39885613

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate (CID 4177278) is methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate is COC(=O)c1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate?
The InChIKey is MOUVAVMBHYPYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3/c1-29-24(28)18-13-11-16(12-14-18)15-19(22(27)17-7-3-2-4-8-17)23-25-20-9-5-6-10-21(20)26-23/h2-15H,1H3,(H,25,26).
What are the key properties of methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate?
methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate has a molecular weight of 382.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate is sourced from PubChem (CID 4177278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).