(E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid

C27H26N2O2 — CID 44566102

IUPAC(E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid
SMILESCCCCn1c(Cc2ccccc2)nc2cc(/C(=C/C(=O)O)c3ccccc3)ccc21
InChIInChI=1S/C27H26N2O2/c1-2-3-16-29-25-15-14-22(23(19-27(30)31)21-12-8-5-9-13-21)18-24(25)28-26(29)17-20-10-6-4-7-11-20/h4-15,18-19H,2-3,16-17H2,1H3,(H,30,31)/b23-19+
InChIKeyZVCWTNGTVYRJMM-FCDQGJHFSA-N
MW410.52 g/mol
LogP5.94
Rot. Bonds8

About (E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid

(E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid (PubChem CID 44566102) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid
PubChem CID44566102
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name(E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid
SMILESCCCCn1c(Cc2ccccc2)nc2cc(/C(=C/C(=O)O)c3ccccc3)ccc21
InChIInChI=1S/C27H26N2O2/c1-2-3-16-29-25-15-14-22(23(19-27(30)31)21-12-8-5-9-13-21)18-24(25)28-26(29)17-20-10-6-4-7-11-20/h4-15,18-19H,2-3,16-17H2,1H3,(H,30,31)/b23-19+
InChIKeyZVCWTNGTVYRJMM-FCDQGJHFSA-N
XLogP5.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid (CID 44566102) is (E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid is CCCCn1c(Cc2ccccc2)nc2cc(/C(=C/C(=O)O)c3ccccc3)ccc21.
What is the InChIKey of (E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid?
The InChIKey is ZVCWTNGTVYRJMM-FCDQGJHFSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-2-3-16-29-25-15-14-22(23(19-27(30)31)21-12-8-5-9-13-21)18-24(25)28-26(29)17-20-10-6-4-7-11-20/h4-15,18-19H,2-3,16-17H2,1H3,(H,30,31)/b23-19+.
What are the key properties of (E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid?
(E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid has a molecular weight of 410.52 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-benzyl-1-butylbenzimidazol-5-yl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 44566102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).