methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate

C20H21ClO4 — CID 146594128

IUPACmethyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate
SMILESCCCCC(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OC
InChIInChI=1S/C20H21ClO4/c1-3-4-5-18(20(23)24-2)25-17-12-8-15(9-13-17)19(22)14-6-10-16(21)11-7-14/h6-13,18H,3-5H2,1-2H3
InChIKeyXYWNIYTYGREXHR-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.68
Rot. Bonds8

About methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate

methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate (PubChem CID 146594128) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate
PubChem CID146594128
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Namemethyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate
SMILESCCCCC(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OC
InChIInChI=1S/C20H21ClO4/c1-3-4-5-18(20(23)24-2)25-17-12-8-15(9-13-17)19(22)14-6-10-16(21)11-7-14/h6-13,18H,3-5H2,1-2H3
InChIKeyXYWNIYTYGREXHR-UHFFFAOYSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
methyl 2-(2,5-dichlorophenoxy)hexanoate
CID 113373433
methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate
CID 102746818
propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]butanoate
CID 153490802
2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one
CID 86153664
methyl (2R)-2-(4-acetamidophenoxy)tetradecanoate
CID 98093426
methyl 2-[4-(2-oxopropyl)phenoxy]octanoate
CID 139655960
2-(4-aminophenoxy)-1-(4-chlorophenyl)pentan-1-one
CID 46307731
(2R)-2-[4-(4-chlorobenzoyl)phenoxy]-N-propylpropanamide
CID 8887384
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
2-(4-chlorophenoxy)-1-pyridin-3-ylhexan-1-one
CID 19817135
methyl 4-[4-(4-chlorobenzoyl)phenoxy]-2,3-dimethylbutanoate
CID 146594268

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate?
The IUPAC name of methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate (CID 146594128) is methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate.
What is the SMILES notation for methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate?
The canonical SMILES for methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate is CCCCC(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate?
The InChIKey is XYWNIYTYGREXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-3-4-5-18(20(23)24-2)25-17-12-8-15(9-13-17)19(22)14-6-10-16(21)11-7-14/h6-13,18H,3-5H2,1-2H3.
What are the key properties of methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate?
methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate has a molecular weight of 360.84 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate is sourced from PubChem (CID 146594128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).