3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate

C33H30Cl2O6 — CID 3054630

IUPAC3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate
SMILESO=C(COc1ccc(Cc2ccc(Cl)cc2)cc1)OCCCOC(=O)COc1ccc(Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H30Cl2O6/c34-28-10-2-24(3-11-28)20-26-6-14-30(15-7-26)40-22-32(36)38-18-1-19-39-33(37)23-41-31-16-8-27(9-17-31)21-25-4-12-29(35)13-5-25/h2-17H,1,18-23H2
InChIKeyRUIVFXUGJZHVMI-UHFFFAOYSA-N
MW593.50 g/mol
LogP7.11
Rot. Bonds14

About 3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate

3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate (PubChem CID 3054630) has the molecular formula C33H30Cl2O6 and a molecular weight of 593.50 g/mol. Its IUPAC name is 3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate.

Molecular Properties

Compound Name3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate
PubChem CID3054630
Molecular FormulaC33H30Cl2O6
Molecular Weight593.50 g/mol
Exact Mass592.14
IUPAC Name3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate
SMILESO=C(COc1ccc(Cc2ccc(Cl)cc2)cc1)OCCCOC(=O)COc1ccc(Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H30Cl2O6/c34-28-10-2-24(3-11-28)20-26-6-14-30(15-7-26)40-22-32(36)38-18-1-19-39-33(37)23-41-31-16-8-27(9-17-31)21-25-4-12-29(35)13-5-25/h2-17H,1,18-23H2
InChIKeyRUIVFXUGJZHVMI-UHFFFAOYSA-N
XLogP7.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.50
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
2-(4-bromophenoxy)ethyl 2-(4-chlorophenoxy)acetate
CID 2363711
methyl 3-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
CID 3054668
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
propyl 2-(4-ethylphenoxy)acetate
CID 78907907
1,5-bis[[2-(4-chlorophenoxy)acetyl]oxy]pentan-3-ylazanium;methanesulfonate
CID 3018957
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523
3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate
CID 67648869
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
2-(pyridine-4-carbonylamino)ethyl 2-(4-chlorophenoxy)acetate
CID 3405272

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate?
The IUPAC name of 3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate (CID 3054630) is 3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate.
What is the SMILES notation for 3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate?
The canonical SMILES for 3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate is O=C(COc1ccc(Cc2ccc(Cl)cc2)cc1)OCCCOC(=O)COc1ccc(Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate?
The InChIKey is RUIVFXUGJZHVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2O6/c34-28-10-2-24(3-11-28)20-26-6-14-30(15-7-26)40-22-32(36)38-18-1-19-39-33(37)23-41-31-16-8-27(9-17-31)21-25-4-12-29(35)13-5-25/h2-17H,1,18-23H2.
What are the key properties of 3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate?
3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate has a molecular weight of 593.50 g/mol, XLogP of 7.11, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate is sourced from PubChem (CID 3054630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).