[(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate

C30H38ClN2O6P — CID 157324286

About [(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate

[(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate (PubChem CID 157324286) has the molecular formula C30H38ClN2O6P and a molecular weight of 589.07 g/mol. Its IUPAC name is [(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate.

Molecular Properties

• Compound Name: [(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate
• PubChem CID: 157324286
• Molecular Formula: C30H38ClN2O6P
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.22
• IUPAC Name: [(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate
• SMILES: C=C(C)c1nc(-c2ccc(C[C@@H](CCOP(=O)(OC)OC)CC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C
• InChI: InChI=1S/C30H38ClN2O6P/c1-20(2)30-32-27(19-33(30)5)24-10-8-22(9-11-24)16-23(14-15-38-40(35,36-6)37-7)17-28(34)25-12-13-29(26(31)18-25)39-21(3)4/h8-13,18-19,21,23H,1,14-17H2,2-7H3/t23-/m1/s1
• InChIKey: BENJQIDNKOCZIN-HSZRJFAPSA-N
• XLogP: 7.80
• TPSA: 88.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate?

The IUPAC name of [(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate (CID 157324286) is [(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate.

What is the SMILES notation for [(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate?

The canonical SMILES for [(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate is C=C(C)c1nc(-c2ccc(C[C@@H](CCOP(=O)(OC)OC)CC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C.

What is the InChIKey of [(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate?

The InChIKey is BENJQIDNKOCZIN-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H38ClN2O6P/c1-20(2)30-32-27(19-33(30)5)24-10-8-22(9-11-24)16-23(14-15-38-40(35,36-6)37-7)17-28(34)25-12-13-29(26(31)18-25)39-21(3)4/h8-13,18-19,21,23H,1,14-17H2,2-7H3/t23-/m1/s1.

What are the key properties of [(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate?

[(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate has a molecular weight of 589.07 g/mol, XLogP of 7.80, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-5-(3-chloro-4-propan-2-yloxyphenyl)-3-[[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]methyl]-5-oxopentyl] dimethyl phosphate is sourced from PubChem (CID 157324286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).