[4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate

C23H18ClFO4 — CID 7931070

IUPAC[4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
SMILESCc1cc(Cl)cc(C)c1OCC(=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18ClFO4/c1-14-11-18(24)12-15(2)23(14)28-13-21(26)29-20-9-5-17(6-10-20)22(27)16-3-7-19(25)8-4-16/h3-12H,13H2,1-2H3
InChIKeyVWARANNUORNLIF-UHFFFAOYSA-N
MW412.84 g/mol
LogP5.31
Rot. Bonds6

About [4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate

[4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate (PubChem CID 7931070) has the molecular formula C23H18ClFO4 and a molecular weight of 412.84 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
PubChem CID7931070
Molecular FormulaC23H18ClFO4
Molecular Weight412.84 g/mol
Exact Mass412.09
IUPAC Name[4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate
SMILESCc1cc(Cl)cc(C)c1OCC(=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18ClFO4/c1-14-11-18(24)12-15(2)23(14)28-13-21(26)29-20-9-5-17(6-10-20)22(27)16-3-7-19(25)8-4-16/h3-12H,13H2,1-2H3
InChIKeyVWARANNUORNLIF-UHFFFAOYSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.84
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19175821
4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854815
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
[4-(4-fluorobenzoyl)phenyl] 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetate
CID 39976920
(3,4-difluorophenyl) 2-(4-benzoylphenoxy)acetate
CID 8751820
1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469661
[4-(4-fluorobenzoyl)phenyl] 2,5-dichlorobenzoate
CID 7934693
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
[4-(4-fluorobenzoyl)phenyl] 4-methylbenzoate
CID 2713488
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180152
(4-benzoylphenyl) 2-(2-tert-butylphenoxy)acetate
CID 43910968

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate?
The IUPAC name of [4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate (CID 7931070) is [4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate?
The canonical SMILES for [4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate is Cc1cc(Cl)cc(C)c1OCC(=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate?
The InChIKey is VWARANNUORNLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFO4/c1-14-11-18(24)12-15(2)23(14)28-13-21(26)29-20-9-5-17(6-10-20)22(27)16-3-7-19(25)8-4-16/h3-12H,13H2,1-2H3.
What are the key properties of [4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate?
[4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate has a molecular weight of 412.84 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)phenyl] 2-(4-chloro-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 7931070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).