(4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate

C27H20N2O2 — CID 20556662

IUPAC(4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate
SMILESCn1c(-c2cccc(C(=O)Oc3ccc(-c4ccccc4)cc3)c2)nc2ccccc21
InChIInChI=1S/C27H20N2O2/c1-29-25-13-6-5-12-24(25)28-26(29)21-10-7-11-22(18-21)27(30)31-23-16-14-20(15-17-23)19-8-3-2-4-9-19/h2-18H,1H3
InChIKeyXGHGPXJLJZSKLW-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.13
Rot. Bonds4

About (4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate

(4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate (PubChem CID 20556662) has the molecular formula C27H20N2O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate
PubChem CID20556662
Molecular FormulaC27H20N2O2
Molecular Weight404.47 g/mol
Exact Mass404.15
IUPAC Name(4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate
SMILESCn1c(-c2cccc(C(=O)Oc3ccc(-c4ccccc4)cc3)c2)nc2ccccc21
InChIInChI=1S/C27H20N2O2/c1-29-25-13-6-5-12-24(25)28-26(29)21-10-7-11-22(18-21)27(30)31-23-16-14-20(15-17-23)19-8-3-2-4-9-19/h2-18H,1H3
InChIKeyXGHGPXJLJZSKLW-UHFFFAOYSA-N
XLogP6.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[3-[3-(4-phenyl-2-pyridinyl)phenoxy]phenyl]benzimidazole
CID 162138399
3-[4-(1-methylbenzimidazol-2-yl)phenoxy]propanoic acid
CID 167855437
1-methyl-2-[3-[3-[3-(1-methylbenzimidazol-2-yl)phenyl]-4-phenylphenyl]phenyl]benzimidazole
CID 175716577
(4-phenylphenyl) 3-chlorobenzoate
CID 7313882
1-methyl-2-[6-(1-methylbenzimidazol-2-yl)-4-phenyl-2-pyridinyl]benzimidazole
CID 15804948
(4-methylphenyl) 3-[3-[5-(3-methylphenyl)indolo[3,2-b]carbazol-11-yl]phenyl]benzoate
CID 90085334
[4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid
CID 102488637
1-methyl-2-(3-pyrrol-1-ylphenyl)benzimidazole
CID 141305843
2-amino-5-(1-methylbenzimidazol-2-yl)phenol
CID 60835038
1-methyl-2-[3-[3-[3-(1-methylbenzimidazol-2-yl)phenyl]-4,5-diphenylphenyl]phenyl]benzimidazole
CID 175716634
phenyl 4-[4-methyl-5-(4-phenoxycarbonylphenyl)-1,2,4-triazol-3-yl]benzoate
CID 154425168
(4-fluorophenyl) 3-(4-acetyloxyphenyl)benzoate
CID 2339044

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate?
The IUPAC name of (4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate (CID 20556662) is (4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate.
What is the SMILES notation for (4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate?
The canonical SMILES for (4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate is Cn1c(-c2cccc(C(=O)Oc3ccc(-c4ccccc4)cc3)c2)nc2ccccc21.
What is the InChIKey of (4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate?
The InChIKey is XGHGPXJLJZSKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O2/c1-29-25-13-6-5-12-24(25)28-26(29)21-10-7-11-22(18-21)27(30)31-23-16-14-20(15-17-23)19-8-3-2-4-9-19/h2-18H,1H3.
What are the key properties of (4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate?
(4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate has a molecular weight of 404.47 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 3-(1-methylbenzimidazol-2-yl)benzoate is sourced from PubChem (CID 20556662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).