[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate

C24H23ClO3 — CID 18697533

IUPAC[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(Oc1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClO3/c1-17(2)22(18-13-15-20(25)16-14-18)23(26)28-24(19-9-5-3-6-10-19)27-21-11-7-4-8-12-21/h3-17,22,24H,1-2H3
InChIKeyWUBUXTPKCKFJQH-UHFFFAOYSA-N
MW394.90 g/mol
LogP6.40
Rot. Bonds7

About [phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate

[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 18697533) has the molecular formula C24H23ClO3 and a molecular weight of 394.90 g/mol. Its IUPAC name is [phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID18697533
Molecular FormulaC24H23ClO3
Molecular Weight394.90 g/mol
Exact Mass394.13
IUPAC Name[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(Oc1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClO3/c1-17(2)22(18-13-15-20(25)16-14-18)23(26)28-24(19-9-5-3-6-10-19)27-21-11-7-4-8-12-21/h3-17,22,24H,1-2H3
InChIKeyWUBUXTPKCKFJQH-UHFFFAOYSA-N
XLogP6.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 169451341
1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54172773
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
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 54135316
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
(2R)-2-(4-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945468
(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
CID 18381033
pyridin-3-yl 2-(4-chlorophenyl)-3-methylbutanoate
CID 174421603
[phenoxy(phenyl)methyl] 2-cyclohexyloxy-3-methylbutanoate
CID 70558271
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 54275261
1-(3-phenoxyphenyl)propyl 2-(4-chlorophenoxy)-3-methylbutanoate
CID 54051365

Frequently Asked Questions

What is the IUPAC name of [phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate (CID 18697533) is [phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate is CC(C)C(C(=O)OC(Oc1ccccc1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is WUBUXTPKCKFJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO3/c1-17(2)22(18-13-15-20(25)16-14-18)23(26)28-24(19-9-5-3-6-10-19)27-21-11-7-4-8-12-21/h3-17,22,24H,1-2H3.
What are the key properties of [phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate?
[phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 394.90 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phenoxy(phenyl)methyl] 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 18697533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).