2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one

C30H23ClN2O3 — CID 3999698

IUPAC2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=C(C(=O)c2cccc(Cl)c2)c2nc3ccccc3[nH]2)cc1OCc1ccccc1
InChIInChI=1S/C30H23ClN2O3/c1-35-27-15-14-21(17-28(27)36-19-20-8-3-2-4-9-20)16-24(29(34)22-10-7-11-23(31)18-22)30-32-25-12-5-6-13-26(25)33-30/h2-18H,19H2,1H3,(H,32,33)
InChIKeyMGLUCKRAINELOM-UHFFFAOYSA-N
MW494.98 g/mol
LogP7.23
Rot. Bonds8

About 2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one

2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 3999698) has the molecular formula C30H23ClN2O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID3999698
Molecular FormulaC30H23ClN2O3
Molecular Weight494.98 g/mol
Exact Mass494.14
IUPAC Name2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=C(C(=O)c2cccc(Cl)c2)c2nc3ccccc3[nH]2)cc1OCc1ccccc1
InChIInChI=1S/C30H23ClN2O3/c1-35-27-15-14-21(17-28(27)36-19-20-8-3-2-4-9-20)16-24(29(34)22-10-7-11-23(31)18-22)30-32-25-12-5-6-13-26(25)33-30/h2-18H,19H2,1H3,(H,32,33)
InChIKeyMGLUCKRAINELOM-UHFFFAOYSA-N
XLogP7.23
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 57.23
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

2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 3507291
2-(1H-benzimidazol-2-yl)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 71967336
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5286531
(E)-2-(1H-benzimidazol-2-yl)-1-(3-ethoxy-4-methoxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 136818145
(Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 135734024
(E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 39885613
2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135991458
3-chloro-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 94847745
methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate
CID 4177278
N-[(E)-1-(1H-benzimidazol-2-yl)-2-(3,4-dimethoxyphenyl)ethenyl]benzamide
CID 5334230
methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6142592
4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile
CID 94364266

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one (CID 3999698) is 2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one is COc1ccc(C=C(C(=O)c2cccc(Cl)c2)c2nc3ccccc3[nH]2)cc1OCc1ccccc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is MGLUCKRAINELOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O3/c1-35-27-15-14-21(17-28(27)36-19-20-8-3-2-4-9-20)16-24(29(34)22-10-7-11-23(31)18-22)30-32-25-12-5-6-13-26(25)33-30/h2-18H,19H2,1H3,(H,32,33).
What are the key properties of 2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one?
2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 494.98 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3999698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).