benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol

C35H28Cl4O6 — CID 158160589

IUPACbenzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol
SMILESO=C(COc1ccc(Cl)cc1Cc1cc(Cl)ccc1O)OCc1ccccc1.Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
InChIInChI=1S/C22H18Cl2O4.C13H10Cl2O2/c23-18-6-8-20(25)16(11-18)10-17-12-19(24)7-9-21(17)27-14-22(26)28-13-15-4-2-1-3-5-15;14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-9,11-12,25H,10,13-14H2;1-4,6-7,16-17H,5H2
InChIKeyFWFKPSAZIOLRSK-UHFFFAOYSA-N
MW686.42 g/mol
LogP9.41
Rot. Bonds9

About benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol

benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol (PubChem CID 158160589) has the molecular formula C35H28Cl4O6 and a molecular weight of 686.42 g/mol. Its IUPAC name is benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Namebenzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol
PubChem CID158160589
Molecular FormulaC35H28Cl4O6
Molecular Weight686.42 g/mol
Exact Mass684.06
IUPAC Namebenzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol
SMILESO=C(COc1ccc(Cl)cc1Cc1cc(Cl)ccc1O)OCc1ccccc1.Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
InChIInChI=1S/C22H18Cl2O4.C13H10Cl2O2/c23-18-6-8-20(25)16(11-18)10-17-12-19(24)7-9-21(17)27-14-22(26)28-13-15-4-2-1-3-5-15;14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-9,11-12,25H,10,13-14H2;1-4,6-7,16-17H,5H2
InChIKeyFWFKPSAZIOLRSK-UHFFFAOYSA-N
XLogP9.41
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.42
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-benzyl-4-chlorophenoxy)propan-2-one
CID 60626538
benzyl 2-(2,4,5-trichlorophenoxy)acetate
CID 71395919
2-[4-chloro-2-[(4-chloro-2-hydroxyphenyl)methyl]phenoxy]acetic acid
CID 69118840
(4-chlorophenyl)methyl 2-(2-chlorophenoxy)acetate
CID 2378588
benzyl 2-[4-(2-aminoethyl)-2-(2-oxo-2-phenylmethoxyethoxy)phenoxy]acetate
CID 134127156
2-(2-benzyl-4-chlorophenoxy)-N-ethylacetamide
CID 9292846
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166
6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxamide;hydrochloride
CID 140535401
5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid
CID 11646506
benzyl 2-chloro-3-(5-chloro-2-hydroxyphenyl)-2-phenoxypropanoate
CID 91446771
benzyl 2-[4-amino-2-(trifluoromethyl)phenoxy]acetate
CID 154815329
(4-nitrophenyl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 1310079

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol?
The IUPAC name of benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol (CID 158160589) is benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol?
The canonical SMILES for benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol is O=C(COc1ccc(Cl)cc1Cc1cc(Cl)ccc1O)OCc1ccccc1.Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O.
What is the InChIKey of benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol?
The InChIKey is FWFKPSAZIOLRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2O4.C13H10Cl2O2/c23-18-6-8-20(25)16(11-18)10-17-12-19(24)7-9-21(17)27-14-22(26)28-13-15-4-2-1-3-5-15;14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-9,11-12,25H,10,13-14H2;1-4,6-7,16-17H,5H2.
What are the key properties of benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol?
benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol has a molecular weight of 686.42 g/mol, XLogP of 9.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenoxy]acetate;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 158160589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).