(4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate

C18H19ClO3 — CID 19179045

IUPAC(4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
SMILESCCCc1ccc(OC(=O)COc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C18H19ClO3/c1-3-4-14-5-7-15(8-6-14)22-18(20)12-21-16-9-10-17(19)13(2)11-16/h5-11H,3-4,12H2,1-2H3
InChIKeyJDJFMJDRSTUUFO-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.59
Rot. Bonds6

About (4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate

(4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 19179045) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is (4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID19179045
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name(4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
SMILESCCCc1ccc(OC(=O)COc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C18H19ClO3/c1-3-4-14-5-7-15(8-6-14)22-18(20)12-21-16-9-10-17(19)13(2)11-16/h5-11H,3-4,12H2,1-2H3
InChIKeyJDJFMJDRSTUUFO-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
(4-chloro-3-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178993
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854815
(4-chloro-3-methylphenyl) 2-(2,4-dimethylphenoxy)acetate
CID 19179310
(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221088
2-(4-chloro-3-methylphenoxy)-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]acetamide
CID 7918628
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7984861
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19175821
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846065

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of (4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate (CID 19179045) is (4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for (4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for (4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate is CCCc1ccc(OC(=O)COc2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of (4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is JDJFMJDRSTUUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-3-4-14-5-7-15(8-6-14)22-18(20)12-21-16-9-10-17(19)13(2)11-16/h5-11H,3-4,12H2,1-2H3.
What are the key properties of (4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate?
(4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 318.80 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 19179045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).