[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate

C23H23N3O5 — CID 135845691

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC(C)C
InChIInChI=1S/C23H23N3O5/c1-14(2)12-30-20-9-8-15(10-21(20)29-3)23(28)31-13-19(27)16(11-24)22-25-17-6-4-5-7-18(17)26-22/h4-10,14,27H,12-13H2,1-3H3,(H,25,26)/b19-16-
InChIKeyYXEGQOFLDDZHRV-MNDPQUGUSA-N
MW421.45 g/mol
LogP4.26
Rot. Bonds8

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 135845691) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID135845691
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC(C)C
InChIInChI=1S/C23H23N3O5/c1-14(2)12-30-20-9-8-15(10-21(20)29-3)23(28)31-13-19(27)16(11-24)22-25-17-6-4-5-7-18(17)26-22/h4-10,14,27H,12-13H2,1-3H3,(H,25,26)/b19-16-
InChIKeyYXEGQOFLDDZHRV-MNDPQUGUSA-N
XLogP4.26
TPSA117.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 135788519
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 4299582
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate
CID 135591626
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 135538543
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-propoxybenzoate
CID 135845693
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(trifluoromethyl)benzoate
CID 135719865
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(ethoxycarbonylamino)benzoate
CID 135935040
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2S)-2-phenylsulfanylpropanoate
CID 135745293

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 135845691) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCC(C)C.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is YXEGQOFLDDZHRV-MNDPQUGUSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14(2)12-30-20-9-8-15(10-21(20)29-3)23(28)31-13-19(27)16(11-24)22-25-17-6-4-5-7-18(17)26-22/h4-10,14,27H,12-13H2,1-3H3,(H,25,26)/b19-16-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 421.45 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 135845691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).