phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate

C18H19ClO3 — CID 19206113

IUPACphenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)Oc2ccccc2)cc(C)c1Cl
InChIInChI=1S/C18H19ClO3/c1-13-11-16(12-14(2)18(13)19)21-10-6-9-17(20)22-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10H2,1-2H3
InChIKeyQKUIHVSTBYGBRE-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.72
Rot. Bonds6

About phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate

phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate (PubChem CID 19206113) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate.

Molecular Properties

Compound Namephenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
PubChem CID19206113
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Namephenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)Oc2ccccc2)cc(C)c1Cl
InChIInChI=1S/C18H19ClO3/c1-13-11-16(12-14(2)18(13)19)21-10-6-9-17(20)22-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10H2,1-2H3
InChIKeyQKUIHVSTBYGBRE-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
CID 54792702
(4-chloro-3,5-dimethylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072435
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206146
phenyl 5-phenoxypentanoate
CID 54534861
(4-chloro-3,5-dimethylphenyl) 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072172
(4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206075
diphenyl nonanedioate
CID 18428919
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
4-(4-chloro-3,5-dimethylphenoxy)butan-2-one
CID 39246924
(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19170867
(3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate
CID 18285384
ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
CID 156857087

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate?
The IUPAC name of phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate (CID 19206113) is phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate.
What is the SMILES notation for phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate?
The canonical SMILES for phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate is Cc1cc(OCCCC(=O)Oc2ccccc2)cc(C)c1Cl.
What is the InChIKey of phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate?
The InChIKey is QKUIHVSTBYGBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-13-11-16(12-14(2)18(13)19)21-10-6-9-17(20)22-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10H2,1-2H3.
What are the key properties of phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate?
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate has a molecular weight of 318.80 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate is sourced from PubChem (CID 19206113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).