ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate

C26H27Cl2NO4 — CID 10435581

IUPACethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)Nc1cc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C26H27Cl2NO4/c1-4-32-26(31)23(12-17-8-6-5-7-9-17)29-18-13-21(27)25(22(28)14-18)33-19-10-11-24(30)20(15-19)16(2)3/h5-11,13-16,23,29-30H,4,12H2,1-3H3
InChIKeyJLEYZTGEAUQASQ-UHFFFAOYSA-N
MW488.41 g/mol
LogP7.20
Rot. Bonds9

About ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate

ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate (PubChem CID 10435581) has the molecular formula C26H27Cl2NO4 and a molecular weight of 488.41 g/mol. Its IUPAC name is ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate
PubChem CID10435581
Molecular FormulaC26H27Cl2NO4
Molecular Weight488.41 g/mol
Exact Mass487.13
IUPAC Nameethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)Nc1cc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C26H27Cl2NO4/c1-4-32-26(31)23(12-17-8-6-5-7-9-17)29-18-13-21(27)25(22(28)14-18)33-19-10-11-24(30)20(15-19)16(2)3/h5-11,13-16,23,29-30H,4,12H2,1-3H3
InChIKeyJLEYZTGEAUQASQ-UHFFFAOYSA-N
XLogP7.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(benzylsulfanylamino)-2,6-dimethylphenoxy]-2-propan-2-ylphenol
CID 142200793
ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate
CID 90938223
ethyl 2-[(3-chloro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate;ethyl 2-[(3-fluoro-4-hydroxyphenyl)carbamoylamino]-3-phenylpropanoate
CID 158489629
ethyl 2-[[[[4,6-dichloro-3-fluoro-5-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]amino]propanoate
CID 173115023
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
(2R)-2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]-5-ethoxy-5-oxopentanoic acid;methane
CID 158514708
[2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate
CID 91470675
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
4-(3-phenylphenoxy)-2-propan-2-ylphenol
CID 21466339
[3,5-dibromo-4-[3-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-hydroxyphenoxy]phenyl]methyl-methylphosphinic acid
CID 51037188

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate (CID 10435581) is ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)Nc1cc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate?
The InChIKey is JLEYZTGEAUQASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2NO4/c1-4-32-26(31)23(12-17-8-6-5-7-9-17)29-18-13-21(27)25(22(28)14-18)33-19-10-11-24(30)20(15-19)16(2)3/h5-11,13-16,23,29-30H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate?
ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate has a molecular weight of 488.41 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoate is sourced from PubChem (CID 10435581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).