ethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile

C30H25N5O — CID 143769339

IUPACethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile
SMILESC#CCOc1ccc2nc(-c3nc4ccc(C#N)cc4[nH]3)nc(-c3ccc(C(C)C)cc3)c2c1.C=C
InChIInChI=1S/C28H21N5O.C2H4/c1-4-13-34-21-10-12-23-22(15-21)26(20-8-6-19(7-9-20)17(2)3)33-28(30-23)27-31-24-11-5-18(16-29)14-25(24)32-27;1-2/h1,5-12,14-15,17H,13H2,2-3H3,(H,31,32);1-2H2
InChIKeyVORIQESHCOQYKO-UHFFFAOYSA-N
MW471.56 g/mol
LogP6.65
Rot. Bonds5

About ethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile

ethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile (PubChem CID 143769339) has the molecular formula C30H25N5O and a molecular weight of 471.56 g/mol. Its IUPAC name is ethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Nameethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile
PubChem CID143769339
Molecular FormulaC30H25N5O
Molecular Weight471.56 g/mol
Exact Mass471.21
IUPAC Nameethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile
SMILESC#CCOc1ccc2nc(-c3nc4ccc(C#N)cc4[nH]3)nc(-c3ccc(C(C)C)cc3)c2c1.C=C
InChIInChI=1S/C28H21N5O.C2H4/c1-4-13-34-21-10-12-23-22(15-21)26(20-8-6-19(7-9-20)17(2)3)33-28(30-23)27-31-24-11-5-18(16-29)14-25(24)32-27;1-2/h1,5-12,14-15,17H,13H2,2-3H3,(H,31,32);1-2H2
InChIKeyVORIQESHCOQYKO-UHFFFAOYSA-N
XLogP6.65
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-phenyl)-2-cyclopentyl-1H-imidazo[4,5-c]quinolin-4-amine
CID 11602914
2-(9-(2-hydroxy-2-methylpropyl)-6-isobutoxy-1H-phenanthro[9,10-d]imidazol-2-yl)isophthalonitrile
CID 45487840
N-(1H-benzimidazol-2-yl)-2-methoxyacridin-9-amine
CID 77846725
N-(1H-benzimidazol-2-yl)-4-methoxyacridin-9-amine
CID 77846726
N-(1H-benzimidazol-2-ylmethyl)-2-methoxyacridin-9-amine
CID 77847820
2-(1H-benzimidazol-2-yl)-6-methoxyquinoline
CID 137632445
3-(10,10-Dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile
CID 11199002
2-(10,10-Dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile
CID 11382632
4-(10,10-Dimethyl-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaen-4-yl)benzonitrile
CID 11451040
6-methoxy-2-(6-methyl-1H-benzimidazol-2-yl)quinoline
CID 137649722
4-(1H-benzimidazol-2-ylmethoxy)-6-methoxy-2-methyl-quinoline
CID 155924063
2-(1H-benzimidazol-2-yl)-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]propanenitrile
CID 162655309

Frequently Asked Questions

What is the IUPAC name of ethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of ethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile (CID 143769339) is ethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for ethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for ethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile is C#CCOc1ccc2nc(-c3nc4ccc(C#N)cc4[nH]3)nc(-c3ccc(C(C)C)cc3)c2c1.C=C.
What is the InChIKey of ethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is VORIQESHCOQYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O.C2H4/c1-4-13-34-21-10-12-23-22(15-21)26(20-8-6-19(7-9-20)17(2)3)33-28(30-23)27-31-24-11-5-18(16-29)14-25(24)32-27;1-2/h1,5-12,14-15,17H,13H2,2-3H3,(H,31,32);1-2H2.
What are the key properties of ethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile?
ethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 471.56 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-[4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-yl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 143769339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).