1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol

C23H14ClF2N3O2 — CID 90855151

IUPAC1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol
SMILESOc1c(-c2ccccc2)c(-c2c(F)ccc(Cl)c2F)n(-c2ccc3nc[nH]c3c2)c1O
InChIInChI=1S/C23H14ClF2N3O2/c24-14-7-8-15(25)19(20(14)26)21-18(12-4-2-1-3-5-12)22(30)23(31)29(21)13-6-9-16-17(10-13)28-11-27-16/h1-11,30-31H,(H,27,28)
InChIKeyRKGJPJHQGGBWBE-UHFFFAOYSA-N
MW437.83 g/mol
LogP6.03
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol

1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol (PubChem CID 90855151) has the molecular formula C23H14ClF2N3O2 and a molecular weight of 437.83 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol
PubChem CID90855151
Molecular FormulaC23H14ClF2N3O2
Molecular Weight437.83 g/mol
Exact Mass437.07
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol
SMILESOc1c(-c2ccccc2)c(-c2c(F)ccc(Cl)c2F)n(-c2ccc3nc[nH]c3c2)c1O
InChIInChI=1S/C23H14ClF2N3O2/c24-14-7-8-15(25)19(20(14)26)21-18(12-4-2-1-3-5-12)22(30)23(31)29(21)13-6-9-16-17(10-13)28-11-27-16/h1-11,30-31H,(H,27,28)
InChIKeyRKGJPJHQGGBWBE-UHFFFAOYSA-N
XLogP6.03
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.83
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol (CID 90855151) is 1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol is Oc1c(-c2ccccc2)c(-c2c(F)ccc(Cl)c2F)n(-c2ccc3nc[nH]c3c2)c1O.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol?
The InChIKey is RKGJPJHQGGBWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF2N3O2/c24-14-7-8-15(25)19(20(14)26)21-18(12-4-2-1-3-5-12)22(30)23(31)29(21)13-6-9-16-17(10-13)28-11-27-16/h1-11,30-31H,(H,27,28).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol?
1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol has a molecular weight of 437.83 g/mol, XLogP of 6.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-(3-chloro-2,6-difluorophenyl)-4-phenylpyrrole-2,3-diol is sourced from PubChem (CID 90855151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).