benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate

C22H18Cl2O4 — CID 91446771

IUPACbenzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate
SMILESO=C(OCc1ccccc1)C(Cl)(Cc1cc(Cl)ccc1O)Oc1ccccc1
InChIInChI=1S/C22H18Cl2O4/c23-18-11-12-20(25)17(13-18)14-22(24,28-19-9-5-2-6-10-19)21(26)27-15-16-7-3-1-4-8-16/h1-13,25H,14-15H2
InChIKeyAMZAGRVXTUXKOL-UHFFFAOYSA-N
MW417.29 g/mol
LogP5.35
Rot. Bonds7

About benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate

benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate (PubChem CID 91446771) has the molecular formula C22H18Cl2O4 and a molecular weight of 417.29 g/mol. Its IUPAC name is benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate.

Molecular Properties

Compound Namebenzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate
PubChem CID91446771
Molecular FormulaC22H18Cl2O4
Molecular Weight417.29 g/mol
Exact Mass416.06
IUPAC Namebenzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate
SMILESO=C(OCc1ccccc1)C(Cl)(Cc1cc(Cl)ccc1O)Oc1ccccc1
InChIInChI=1S/C22H18Cl2O4/c23-18-11-12-20(25)17(13-18)14-22(24,28-19-9-5-2-6-10-19)21(26)27-15-16-7-3-1-4-8-16/h1-13,25H,14-15H2
InChIKeyAMZAGRVXTUXKOL-UHFFFAOYSA-N
XLogP5.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate 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

benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol
CID 158160589
benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 168825987
(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate
CID 10354991
benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523
benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate
CID 1101103
benzyl 2-cyano-2-phenoxypropanoate
CID 139826780
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 3-chloro-4-hydroxybenzoate
CID 54290465
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
CID 171856466
3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate
CID 175380469
benzyl 2-(3,4-dihydroxyphenyl)acetate
CID 155541666

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate?
The IUPAC name of benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate (CID 91446771) is benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate.
What is the SMILES notation for benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate?
The canonical SMILES for benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate is O=C(OCc1ccccc1)C(Cl)(Cc1cc(Cl)ccc1O)Oc1ccccc1.
What is the InChIKey of benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate?
The InChIKey is AMZAGRVXTUXKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2O4/c23-18-11-12-20(25)17(13-18)14-22(24,28-19-9-5-2-6-10-19)21(26)27-15-16-7-3-1-4-8-16/h1-13,25H,14-15H2.
What are the key properties of benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate?
benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate has a molecular weight of 417.29 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate is sourced from PubChem (CID 91446771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).