[(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid

C25H34BClO4 — CID 159646516

IUPAC[(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid
SMILESCCOC[C@](C)(CC(CB(C)O)Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)OCC
InChIInChI=1S/C25H34BClO4/c1-5-30-18-25(3,24(28)31-6-2)16-20(17-26(4)29)14-19-10-12-21(13-11-19)22-8-7-9-23(27)15-22/h7-13,15,20,29H,5-6,14,16-18H2,1-4H3/t20?,25-/m0/s1
InChIKeyLIZKHONQPVCDFF-KUXBLMNESA-N
MW444.81 g/mol
LogP5.78
Rot. Bonds12

About [(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid

[(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid (PubChem CID 159646516) has the molecular formula C25H34BClO4 and a molecular weight of 444.81 g/mol. Its IUPAC name is [(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid.

Molecular Properties

Compound Name[(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid
PubChem CID159646516
Molecular FormulaC25H34BClO4
Molecular Weight444.81 g/mol
Exact Mass444.22
IUPAC Name[(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid
SMILESCCOC[C@](C)(CC(CB(C)O)Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)OCC
InChIInChI=1S/C25H34BClO4/c1-5-30-18-25(3,24(28)31-6-2)16-20(17-26(4)29)14-19-10-12-21(13-11-19)22-8-7-9-23(27)15-22/h7-13,15,20,29H,5-6,14,16-18H2,1-4H3/t20?,25-/m0/s1
InChIKeyLIZKHONQPVCDFF-KUXBLMNESA-N
XLogP5.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid?
The IUPAC name of [(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid (CID 159646516) is [(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid.
What is the SMILES notation for [(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid?
The canonical SMILES for [(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid is CCOC[C@](C)(CC(CB(C)O)Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)OCC.
What is the InChIKey of [(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid?
The InChIKey is LIZKHONQPVCDFF-KUXBLMNESA-N. The full InChI is InChI=1S/C25H34BClO4/c1-5-30-18-25(3,24(28)31-6-2)16-20(17-26(4)29)14-19-10-12-21(13-11-19)22-8-7-9-23(27)15-22/h7-13,15,20,29H,5-6,14,16-18H2,1-4H3/t20?,25-/m0/s1.
What are the key properties of [(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid?
[(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid has a molecular weight of 444.81 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-[[4-(3-chlorophenyl)phenyl]methyl]-5-ethoxy-4-(ethoxymethyl)-4-methyl-5-oxopentyl]-methylborinic acid is sourced from PubChem (CID 159646516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).