ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate

C25H23ClO5 — CID 143082747

IUPACethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(Oc2ccc(Oc3ccc(Cl)cc3)cc2C=O)c1
InChIInChI=1S/C25H23ClO5/c1-3-29-25(28)17(2)13-18-5-4-6-22(14-18)31-24-12-11-23(15-19(24)16-27)30-21-9-7-20(26)8-10-21/h4-12,14-17H,3,13H2,1-2H3
InChIKeyIZVYGNBFBIUBFS-UHFFFAOYSA-N
MW438.91 g/mol
LogP6.48
Rot. Bonds9

About ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate

ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate (PubChem CID 143082747) has the molecular formula C25H23ClO5 and a molecular weight of 438.91 g/mol. Its IUPAC name is ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate
PubChem CID143082747
Molecular FormulaC25H23ClO5
Molecular Weight438.91 g/mol
Exact Mass438.12
IUPAC Nameethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(Oc2ccc(Oc3ccc(Cl)cc3)cc2C=O)c1
InChIInChI=1S/C25H23ClO5/c1-3-29-25(28)17(2)13-18-5-4-6-22(14-18)31-24-12-11-23(15-19(24)16-27)30-21-9-7-20(26)8-10-21/h4-12,14-17H,3,13H2,1-2H3
InChIKeyIZVYGNBFBIUBFS-UHFFFAOYSA-N
XLogP6.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
2-(3-ethylphenoxy)-5-fluorobenzaldehyde
CID 43313054
2-chloro-4-(3-propylphenoxy)benzaldehyde
CID 58022595
1-[3-(4-ethoxyphenoxy)phenyl]propan-2-amine
CID 63941952
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
4-chloro-2-(3-ethoxyphenoxy)benzaldehyde
CID 114844906
ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780
ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate
CID 23136377
(2S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 42051145
2-[4-[3-(4-chloro-2-phenoxyphenoxy)phenoxy]-2-methylphenyl]sulfanylacetic acid
CID 11785199
4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1-phenylethyl)benzamide
CID 42657158

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate (CID 143082747) is ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1cccc(Oc2ccc(Oc3ccc(Cl)cc3)cc2C=O)c1.
What is the InChIKey of ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate?
The InChIKey is IZVYGNBFBIUBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClO5/c1-3-29-25(28)17(2)13-18-5-4-6-22(14-18)31-24-12-11-23(15-19(24)16-27)30-21-9-7-20(26)8-10-21/h4-12,14-17H,3,13H2,1-2H3.
What are the key properties of ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate?
ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate has a molecular weight of 438.91 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-(4-chlorophenoxy)-2-formylphenoxy]phenyl]-2-methylpropanoate is sourced from PubChem (CID 143082747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).