[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid

C28H23ClFN2O4PS — CID 58422984

IUPAC[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
SMILESCOc1ccc(COP(=O)(O)CSc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1F
InChIInChI=1S/C28H23ClFN2O4PS/c1-35-27-12-7-18(13-24(27)30)16-36-37(33,34)17-38-28-31-25-14-22(23(29)15-26(25)32-28)21-10-8-20(9-11-21)19-5-3-2-4-6-19/h2-15H,16-17H2,1H3,(H,31,32)(H,33,34)
InChIKeyYXGIEUUCMNGXJP-UHFFFAOYSA-N
MW568.99 g/mol
LogP8.15
Rot. Bonds9

About [6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid

[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid (PubChem CID 58422984) has the molecular formula C28H23ClFN2O4PS and a molecular weight of 568.99 g/mol. Its IUPAC name is [6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid.

Molecular Properties

Compound Name[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
PubChem CID58422984
Molecular FormulaC28H23ClFN2O4PS
Molecular Weight568.99 g/mol
Exact Mass568.08
IUPAC Name[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
SMILESCOc1ccc(COP(=O)(O)CSc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1F
InChIInChI=1S/C28H23ClFN2O4PS/c1-35-27-12-7-18(13-24(27)30)16-36-37(33,34)17-38-28-31-25-14-22(23(29)15-26(25)32-28)21-10-8-20(9-11-21)19-5-3-2-4-6-19/h2-15H,16-17H2,1H3,(H,31,32)(H,33,34)
InChIKeyYXGIEUUCMNGXJP-UHFFFAOYSA-N
XLogP8.15
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.99
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid?
The IUPAC name of [6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid (CID 58422984) is [6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid.
What is the SMILES notation for [6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid?
The canonical SMILES for [6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid is COc1ccc(COP(=O)(O)CSc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1F.
What is the InChIKey of [6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid?
The InChIKey is YXGIEUUCMNGXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN2O4PS/c1-35-27-12-7-18(13-24(27)30)16-36-37(33,34)17-38-28-31-25-14-22(23(29)15-26(25)32-28)21-10-8-20(9-11-21)19-5-3-2-4-6-19/h2-15H,16-17H2,1H3,(H,31,32)(H,33,34).
What are the key properties of [6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid?
[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid has a molecular weight of 568.99 g/mol, XLogP of 8.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]sulfanylmethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid is sourced from PubChem (CID 58422984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).