2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid

C37H37N3O5S — CID 87069226

IUPAC2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid
SMILESCCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.O=S(=O)(O)c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C24H27NO2.C13H10N2O3S/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21;16-19(17,18)13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h6-11,13-16,19H,3-5,12,18H2,1-2H3;1-9H,(H,16,17,18)
InChIKeyTXNHYAGDSSXYAQ-UHFFFAOYSA-N
MW635.79 g/mol
LogP8.04
Rot. Bonds11

About 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid

2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid (PubChem CID 87069226) has the molecular formula C37H37N3O5S and a molecular weight of 635.79 g/mol. Its IUPAC name is 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid.

Molecular Properties

Compound Name2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid
PubChem CID87069226
Molecular FormulaC37H37N3O5S
Molecular Weight635.79 g/mol
Exact Mass635.25
IUPAC Name2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid
SMILESCCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.O=S(=O)(O)c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C24H27NO2.C13H10N2O3S/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21;16-19(17,18)13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h6-11,13-16,19H,3-5,12,18H2,1-2H3;1-9H,(H,16,17,18)
InChIKeyTXNHYAGDSSXYAQ-UHFFFAOYSA-N
XLogP8.04
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid?
The IUPAC name of 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid (CID 87069226) is 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid.
What is the SMILES notation for 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid?
The canonical SMILES for 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid is CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.O=S(=O)(O)c1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid?
The InChIKey is TXNHYAGDSSXYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2.C13H10N2O3S/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21;16-19(17,18)13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h6-11,13-16,19H,3-5,12,18H2,1-2H3;1-9H,(H,16,17,18).
What are the key properties of 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid?
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid has a molecular weight of 635.79 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;1-phenylbenzimidazole-2-sulfonic acid is sourced from PubChem (CID 87069226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).