3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide

C33H31N3O3 — CID 142531755

IUPAC3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide
SMILESC=C(O)c1cc(C(=O)N[C@H](CCC)c2ccccc2)ccc1-c1ccccc1-c1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C33H31N3O3/c1-4-10-29(22-11-6-5-7-12-22)36-33(38)23-15-17-26(28(19-23)21(2)37)25-13-8-9-14-27(25)32-34-30-18-16-24(39-3)20-31(30)35-32/h5-9,11-20,29,37H,2,4,10H2,1,3H3,(H,34,35)(H,36,38)/t29-/m1/s1
InChIKeyOYPZCBHMJLLYNZ-GDLZYMKVSA-N
MW517.63 g/mol
LogP7.71
Rot. Bonds9

About 3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide

3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide (PubChem CID 142531755) has the molecular formula C33H31N3O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide.

Molecular Properties

Compound Name3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide
PubChem CID142531755
Molecular FormulaC33H31N3O3
Molecular Weight517.63 g/mol
Exact Mass517.24
IUPAC Name3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide
SMILESC=C(O)c1cc(C(=O)N[C@H](CCC)c2ccccc2)ccc1-c1ccccc1-c1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C33H31N3O3/c1-4-10-29(22-11-6-5-7-12-22)36-33(38)23-15-17-26(28(19-23)21(2)37)25-13-8-9-14-27(25)32-34-30-18-16-24(39-3)20-31(30)35-32/h5-9,11-20,29,37H,2,4,10H2,1,3H3,(H,34,35)(H,36,38)/t29-/m1/s1
InChIKeyOYPZCBHMJLLYNZ-GDLZYMKVSA-N
XLogP7.71
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide?
The IUPAC name of 3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide (CID 142531755) is 3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide.
What is the SMILES notation for 3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide?
The canonical SMILES for 3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide is C=C(O)c1cc(C(=O)N[C@H](CCC)c2ccccc2)ccc1-c1ccccc1-c1nc2ccc(OC)cc2[nH]1.
What is the InChIKey of 3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide?
The InChIKey is OYPZCBHMJLLYNZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-4-10-29(22-11-6-5-7-12-22)36-33(38)23-15-17-26(28(19-23)21(2)37)25-13-8-9-14-27(25)32-34-30-18-16-24(39-3)20-31(30)35-32/h5-9,11-20,29,37H,2,4,10H2,1,3H3,(H,34,35)(H,36,38)/t29-/m1/s1.
What are the key properties of 3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide?
3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide has a molecular weight of 517.63 g/mol, XLogP of 7.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethenyl)-4-[2-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-N-[(1R)-1-phenylbutyl]benzamide is sourced from PubChem (CID 142531755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).