1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate

C26H27ClO4 — CID 54051365

IUPAC1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate
SMILESCCC(OC(=O)C(Oc1ccc(Cl)cc1)C(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H27ClO4/c1-4-24(19-9-8-12-23(17-19)29-21-10-6-5-7-11-21)31-26(28)25(18(2)3)30-22-15-13-20(27)14-16-22/h5-18,24-25H,4H2,1-3H3
InChIKeyLTCBZTMOXFDSNN-UHFFFAOYSA-N
MW438.95 g/mol
LogP7.23
Rot. Bonds9

About 1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate

1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate (PubChem CID 54051365) has the molecular formula C26H27ClO4 and a molecular weight of 438.95 g/mol. Its IUPAC name is 1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate.

Molecular Properties

Compound Name1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate
PubChem CID54051365
Molecular FormulaC26H27ClO4
Molecular Weight438.95 g/mol
Exact Mass438.16
IUPAC Name1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate
SMILESCCC(OC(=O)C(Oc1ccc(Cl)cc1)C(C)C)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H27ClO4/c1-4-24(19-9-8-12-23(17-19)29-21-10-6-5-7-11-21)31-26(28)25(18(2)3)30-22-15-13-20(27)14-16-22/h5-18,24-25H,4H2,1-3H3
InChIKeyLTCBZTMOXFDSNN-UHFFFAOYSA-N
XLogP7.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.95
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 169451341
butan-2-yl 3-methyl-2-phenoxybutanoate
CID 166438385
1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54320640
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54172773
[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate
CID 10693987
2-(3-phenoxyphenyl)butanoic acid
CID 69314878
1-(4-chlorophenyl)ethyl 3-phenoxybenzoate
CID 71466952
[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 18697533
1,3-dihydroxypropan-2-yl 2-(3-phenoxyphenyl)propanoate
CID 129318698
(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 10813628
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 54135316

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate?
The IUPAC name of 1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate (CID 54051365) is 1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate.
What is the SMILES notation for 1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate?
The canonical SMILES for 1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate is CCC(OC(=O)C(Oc1ccc(Cl)cc1)C(C)C)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate?
The InChIKey is LTCBZTMOXFDSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClO4/c1-4-24(19-9-8-12-23(17-19)29-21-10-6-5-7-11-21)31-26(28)25(18(2)3)30-22-15-13-20(27)14-16-22/h5-18,24-25H,4H2,1-3H3.
What are the key properties of 1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate?
1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate has a molecular weight of 438.95 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate is sourced from PubChem (CID 54051365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).