[3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate

C27H32ClN2O7P — CID 158812542

About [3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate

[3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate (PubChem CID 158812542) has the molecular formula C27H32ClN2O7P and a molecular weight of 562.99 g/mol. Its IUPAC name is [3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate
• PubChem CID: 158812542
• Molecular Formula: C27H32ClN2O7P
• Molecular Weight: 562.99 g/mol
• Exact Mass: 562.16
• IUPAC Name: [3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate
• SMILES: CC(=O)c1nc(-c2ccc(CC(CCOP(=O)(O)O)CC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C
• InChI: InChI=1S/C27H32ClN2O7P/c1-17(2)37-26-10-9-22(15-23(26)28)25(32)14-20(11-12-36-38(33,34)35)13-19-5-7-21(8-6-19)24-16-30(4)27(29-24)18(3)31/h5-10,15-17,20H,11-14H2,1-4H3,(H2,33,34,35)
• InChIKey: GMGHSBUVCQBDOX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 127.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.99
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate?

The IUPAC name of [3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate (CID 158812542) is [3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate.

What is the SMILES notation for [3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate?

The canonical SMILES for [3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate is CC(=O)c1nc(-c2ccc(CC(CCOP(=O)(O)O)CC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C.

What is the InChIKey of [3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate?

The InChIKey is GMGHSBUVCQBDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN2O7P/c1-17(2)37-26-10-9-22(15-23(26)28)25(32)14-20(11-12-36-38(33,34)35)13-19-5-7-21(8-6-19)24-16-30(4)27(29-24)18(3)31/h5-10,15-17,20H,11-14H2,1-4H3,(H2,33,34,35).

What are the key properties of [3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate?

[3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate has a molecular weight of 562.99 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-5-oxopentyl] dihydrogen phosphate is sourced from PubChem (CID 158812542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).