ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate

C25H23ClO5 — CID 162742813

IUPACethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc(Oc2ccccc2Cl)ccc1OCc1ccccc1
InChIInChI=1S/C25H23ClO5/c1-2-29-25(28)15-13-22(27)20-16-19(31-24-11-7-6-10-21(24)26)12-14-23(20)30-17-18-8-4-3-5-9-18/h3-12,14,16H,2,13,15,17H2,1H3
InChIKeyRFWIUDYAZJRVIW-UHFFFAOYSA-N
MW438.91 g/mol
LogP6.24
Rot. Bonds10

About ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate

ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate (PubChem CID 162742813) has the molecular formula C25H23ClO5 and a molecular weight of 438.91 g/mol. Its IUPAC name is ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
PubChem CID162742813
Molecular FormulaC25H23ClO5
Molecular Weight438.91 g/mol
Exact Mass438.12
IUPAC Nameethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1cc(Oc2ccccc2Cl)ccc1OCc1ccccc1
InChIInChI=1S/C25H23ClO5/c1-2-29-25(28)15-13-22(27)20-16-19(31-24-11-7-6-10-21(24)26)12-14-23(20)30-17-18-8-4-3-5-9-18/h3-12,14,16H,2,13,15,17H2,1H3
InChIKeyRFWIUDYAZJRVIW-UHFFFAOYSA-N
XLogP6.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[5-(4-methylphenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
CID 162742859
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate
CID 54056047
4-(2-ethoxy-5-phenoxyphenyl)-4-oxobutanoic acid
CID 82267158
3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid
CID 170887038
ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate
CID 162742556
ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate
CID 164853346
ethyl 4-[3-bromo-2-hydroxy-5-(2-phenylethyl)phenyl]-4-oxobutanoate
CID 162742853
ethyl 3-[2-chloro-4-(3-phenylmethoxyanilino)phenyl]propanoate
CID 143046126
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
2-chloro-1-(2-ethoxy-5-phenoxyphenyl)ethanone
CID 82267164
ethyl 4-oxo-4-(4-phenylmethoxyanilino)butanoate
CID 4947468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate (CID 162742813) is ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1cc(Oc2ccccc2Cl)ccc1OCc1ccccc1.
What is the InChIKey of ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate?
The InChIKey is RFWIUDYAZJRVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClO5/c1-2-29-25(28)15-13-22(27)20-16-19(31-24-11-7-6-10-21(24)26)12-14-23(20)30-17-18-8-4-3-5-9-18/h3-12,14,16H,2,13,15,17H2,1H3.
What are the key properties of ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate?
ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate has a molecular weight of 438.91 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate is sourced from PubChem (CID 162742813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).