[4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate

C23H18N2O2 — CID 90644534

IUPAC[4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C23H18N2O2/c1-2-22(26)27-19-14-12-18(13-15-19)23-24-20-10-6-7-11-21(20)25(23)16-17-8-4-3-5-9-17/h2-15H,1,16H2
InChIKeyPTTCCDWGJVHETB-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.84
Rot. Bonds5

About [4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate

[4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate (PubChem CID 90644534) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is [4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate
PubChem CID90644534
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name[4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C23H18N2O2/c1-2-22(26)27-19-14-12-18(13-15-19)23-24-20-10-6-7-11-21(20)25(23)16-17-8-4-3-5-9-17/h2-15H,1,16H2
InChIKeyPTTCCDWGJVHETB-UHFFFAOYSA-N
XLogP4.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate?
The IUPAC name of [4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate (CID 90644534) is [4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate?
The canonical SMILES for [4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1.
What is the InChIKey of [4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate?
The InChIKey is PTTCCDWGJVHETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2/c1-2-22(26)27-19-14-12-18(13-15-19)23-24-20-10-6-7-11-21(20)25(23)16-17-8-4-3-5-9-17/h2-15H,1,16H2.
What are the key properties of [4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate?
[4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate has a molecular weight of 354.41 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 90644534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).