2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid

C29H28ClN4O5P — CID 21088394

IUPAC2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid
SMILESCC(C)(c1ccccc1NC(=O)CCCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)P(=O)(O)O
InChIInChI=1S/C29H28ClN4O5P/c1-29(2,40(36,37)38)21-8-3-4-9-22(21)32-26(35)13-7-12-25-27(19-14-16-20(30)17-15-19)33-28(39-25)34-18-31-23-10-5-6-11-24(23)34/h3-6,8-11,14-18H,7,12-13H2,1-2H3,(H,32,35)(H2,36,37,38)
InChIKeyYZPBLGYOQXNDHL-UHFFFAOYSA-N
MW578.99 g/mol
LogP6.71
Rot. Bonds9

About 2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid

2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid (PubChem CID 21088394) has the molecular formula C29H28ClN4O5P and a molecular weight of 578.99 g/mol. Its IUPAC name is 2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid
PubChem CID21088394
Molecular FormulaC29H28ClN4O5P
Molecular Weight578.99 g/mol
Exact Mass578.15
IUPAC Name2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid
SMILESCC(C)(c1ccccc1NC(=O)CCCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)P(=O)(O)O
InChIInChI=1S/C29H28ClN4O5P/c1-29(2,40(36,37)38)21-8-3-4-9-22(21)32-26(35)13-7-12-25-27(19-14-16-20(30)17-15-19)33-28(39-25)34-18-31-23-10-5-6-11-24(23)34/h3-6,8-11,14-18H,7,12-13H2,1-2H3,(H,32,35)(H2,36,37,38)
InChIKeyYZPBLGYOQXNDHL-UHFFFAOYSA-N
XLogP6.71
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.99
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid?
The IUPAC name of 2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid (CID 21088394) is 2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid.
What is the SMILES notation for 2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid?
The canonical SMILES for 2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid is CC(C)(c1ccccc1NC(=O)CCCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)P(=O)(O)O.
What is the InChIKey of 2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid?
The InChIKey is YZPBLGYOQXNDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN4O5P/c1-29(2,40(36,37)38)21-8-3-4-9-22(21)32-26(35)13-7-12-25-27(19-14-16-20(30)17-15-19)33-28(39-25)34-18-31-23-10-5-6-11-24(23)34/h3-6,8-11,14-18H,7,12-13H2,1-2H3,(H,32,35)(H2,36,37,38).
What are the key properties of 2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid?
2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid has a molecular weight of 578.99 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]butanoylamino]phenyl]propan-2-ylphosphonic acid is sourced from PubChem (CID 21088394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).