(4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate

C20H23ClO3 — CID 2370573

IUPAC(4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate
SMILESCC(C)(C)c1ccc(OCCC(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClO3/c1-20(2,3)16-6-10-18(11-7-16)23-13-12-19(22)24-14-15-4-8-17(21)9-5-15/h4-11H,12-14H2,1-3H3
InChIKeyLCTJMBVYDMZGCJ-UHFFFAOYSA-N
MW346.85 g/mol
LogP5.15
Rot. Bonds6

About (4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate

(4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate (PubChem CID 2370573) has the molecular formula C20H23ClO3 and a molecular weight of 346.85 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate
PubChem CID2370573
Molecular FormulaC20H23ClO3
Molecular Weight346.85 g/mol
Exact Mass346.13
IUPAC Name(4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate
SMILESCC(C)(C)c1ccc(OCCC(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClO3/c1-20(2,3)16-6-10-18(11-7-16)23-13-12-19(22)24-14-15-4-8-17(21)9-5-15/h4-11H,12-14H2,1-3H3
InChIKeyLCTJMBVYDMZGCJ-UHFFFAOYSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.85
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide
CID 167786860
2-chloroethyl 3-(4-chlorophenoxy)propanoate
CID 86256389
methyl 3-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
CID 3054668
(4-methoxyphenyl)methyl 2-(4-tert-butylphenyl)acetate
CID 20537091
4-(4-tert-butylphenoxy)butanamide
CID 82041345
2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid
CID 22761096
(4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate
CID 65126990
[2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856011
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
(2-amino-2-oxoethyl) 4-(4-tert-butylphenoxy)butanoate
CID 7147580
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856014
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856003

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate?
The IUPAC name of (4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate (CID 2370573) is (4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for (4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate is CC(C)(C)c1ccc(OCCC(=O)OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate?
The InChIKey is LCTJMBVYDMZGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3/c1-20(2,3)16-6-10-18(11-7-16)23-13-12-19(22)24-14-15-4-8-17(21)9-5-15/h4-11H,12-14H2,1-3H3.
What are the key properties of (4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate?
(4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate has a molecular weight of 346.85 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 2370573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).