(4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate

C25H25ClO3 — CID 22159760

IUPAC(4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate
SMILESCc1cccc(C)c1C(OCC(=O)Oc1ccc(Cl)cc1)c1c(C)cccc1C
InChIInChI=1S/C25H25ClO3/c1-16-7-5-8-17(2)23(16)25(24-18(3)9-6-10-19(24)4)28-15-22(27)29-21-13-11-20(26)12-14-21/h5-14,25H,15H2,1-4H3
InChIKeyYWZRANNSRYHSKY-UHFFFAOYSA-N
MW408.93 g/mol
LogP6.29
Rot. Bonds6

About (4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate

(4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate (PubChem CID 22159760) has the molecular formula C25H25ClO3 and a molecular weight of 408.93 g/mol. Its IUPAC name is (4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate
PubChem CID22159760
Molecular FormulaC25H25ClO3
Molecular Weight408.93 g/mol
Exact Mass408.15
IUPAC Name(4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate
SMILESCc1cccc(C)c1C(OCC(=O)Oc1ccc(Cl)cc1)c1c(C)cccc1C
InChIInChI=1S/C25H25ClO3/c1-16-7-5-8-17(2)23(16)25(24-18(3)9-6-10-19(24)4)28-15-22(27)29-21-13-11-20(26)12-14-21/h5-14,25H,15H2,1-4H3
InChIKeyYWZRANNSRYHSKY-UHFFFAOYSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]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

(4-chlorophenyl) 2-methoxyacetate
CID 849221
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
(4-chlorophenyl) 3,4-dimethylpentanoate
CID 123230696
1-(4-chlorophenoxy)-3-(2-methylphenyl)propan-2-one
CID 105079492
(4-chlorophenyl) pentanoate
CID 532709
(4-acetamidophenyl) 2-(4-chlorophenoxy)acetate
CID 4938690
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
potassium;(4-chlorophenyl) 2-aminoacetate;hydride
CID 174962254
[4-[4-[2-(2-methylphenoxy)acetyl]oxyphenyl]phenyl] 2-(2-methylphenoxy)acetate
CID 2180640
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628
(4-chlorophenyl) acetate
CID 13410
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate?
The IUPAC name of (4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate (CID 22159760) is (4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate.
What is the SMILES notation for (4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate?
The canonical SMILES for (4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate is Cc1cccc(C)c1C(OCC(=O)Oc1ccc(Cl)cc1)c1c(C)cccc1C.
What is the InChIKey of (4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate?
The InChIKey is YWZRANNSRYHSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClO3/c1-16-7-5-8-17(2)23(16)25(24-18(3)9-6-10-19(24)4)28-15-22(27)29-21-13-11-20(26)12-14-21/h5-14,25H,15H2,1-4H3.
What are the key properties of (4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate?
(4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate has a molecular weight of 408.93 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-[bis(2,6-dimethylphenyl)methoxy]acetate is sourced from PubChem (CID 22159760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).