prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate

C24H15N3O3 — CID 50886930

IUPACprop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESC#CCOC(=O)c1cccc(-c2ccc(/C=C(/C#N)c3nc4ccccc4[nH]3)o2)c1
InChIInChI=1S/C24H15N3O3/c1-2-12-29-24(28)17-7-5-6-16(13-17)22-11-10-19(30-22)14-18(15-25)23-26-20-8-3-4-9-21(20)27-23/h1,3-11,13-14H,12H2,(H,26,27)/b18-14-
InChIKeyRWRDCYUIFZNAML-JXAWBTAJSA-N
MW393.40 g/mol
LogP4.68
Rot. Bonds5

About prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate

prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate (PubChem CID 50886930) has the molecular formula C24H15N3O3 and a molecular weight of 393.40 g/mol. Its IUPAC name is prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
PubChem CID50886930
Molecular FormulaC24H15N3O3
Molecular Weight393.40 g/mol
Exact Mass393.11
IUPAC Nameprop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESC#CCOC(=O)c1cccc(-c2ccc(/C=C(/C#N)c3nc4ccccc4[nH]3)o2)c1
InChIInChI=1S/C24H15N3O3/c1-2-12-29-24(28)17-7-5-6-16(13-17)22-11-10-19(30-22)14-18(15-25)23-26-20-8-3-4-9-21(20)27-23/h1,3-11,13-14H,12H2,(H,26,27)/b18-14-
InChIKeyRWRDCYUIFZNAML-JXAWBTAJSA-N
XLogP4.68
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 5286533
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile
CID 6045594
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile
CID 6063596
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enenitrile
CID 2869837
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile
CID 71453384
3-[5-[2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 2922185
2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2850991
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
CID 2958139
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate
CID 7367543
butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 50885648
3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135399275
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate
CID 7274580

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The IUPAC name of prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate (CID 50886930) is prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate.
What is the SMILES notation for prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The canonical SMILES for prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate is C#CCOC(=O)c1cccc(-c2ccc(/C=C(/C#N)c3nc4ccccc4[nH]3)o2)c1.
What is the InChIKey of prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The InChIKey is RWRDCYUIFZNAML-JXAWBTAJSA-N. The full InChI is InChI=1S/C24H15N3O3/c1-2-12-29-24(28)17-7-5-6-16(13-17)22-11-10-19(30-22)14-18(15-25)23-26-20-8-3-4-9-21(20)27-23/h1,3-11,13-14H,12H2,(H,26,27)/b18-14-.
What are the key properties of prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate has a molecular weight of 393.40 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 50886930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).