(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate

C24H23ClO3 — CID 6452479

IUPAC(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClO3/c1-17(2)23(19-11-13-20(25)14-12-19)24(26)27-16-18-7-6-10-22(15-18)28-21-8-4-3-5-9-21/h3-15,17,23H,16H2,1-2H3
InChIKeyZVBYGQHSOONVCF-UHFFFAOYSA-N
MW394.90 g/mol
LogP6.62
Rot. Bonds7

About (3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate

(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 6452479) has the molecular formula C24H23ClO3 and a molecular weight of 394.90 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID6452479
Molecular FormulaC24H23ClO3
Molecular Weight394.90 g/mol
Exact Mass394.13
IUPAC Name(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClO3/c1-17(2)23(19-11-13-20(25)14-12-19)24(26)27-16-18-7-6-10-22(15-18)28-21-8-4-3-5-9-21/h3-15,17,23H,16H2,1-2H3
InChIKeyZVBYGQHSOONVCF-UHFFFAOYSA-N
XLogP6.62
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 ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of (3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate (CID 6452479) is (3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for (3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate is CC(C)C(C(=O)OCc1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of (3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is ZVBYGQHSOONVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO3/c1-17(2)23(19-11-13-20(25)14-12-19)24(26)27-16-18-7-6-10-22(15-18)28-21-8-4-3-5-9-21/h3-15,17,23H,16H2,1-2H3.
What are the key properties of (3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate?
(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 394.90 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 6452479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).