ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate

C32H29Cl2NO5 — CID 46853054

IUPACethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate
SMILESCCOC(=O)CN(C(=O)Cc1ccccc1)c1cc(Cl)c(Oc2ccc(OC)c(Cc3ccccc3)c2)c(Cl)c1
InChIInChI=1S/C32H29Cl2NO5/c1-3-39-31(37)21-35(30(36)17-23-12-8-5-9-13-23)25-19-27(33)32(28(34)20-25)40-26-14-15-29(38-2)24(18-26)16-22-10-6-4-7-11-22/h4-15,18-20H,3,16-17,21H2,1-2H3
InChIKeyKFRIXYFVQDSAJN-UHFFFAOYSA-N
MW578.49 g/mol
LogP7.52
Rot. Bonds11

About ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate

ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate (PubChem CID 46853054) has the molecular formula C32H29Cl2NO5 and a molecular weight of 578.49 g/mol. Its IUPAC name is ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate
PubChem CID46853054
Molecular FormulaC32H29Cl2NO5
Molecular Weight578.49 g/mol
Exact Mass577.14
IUPAC Nameethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate
SMILESCCOC(=O)CN(C(=O)Cc1ccccc1)c1cc(Cl)c(Oc2ccc(OC)c(Cc3ccccc3)c2)c(Cl)c1
InChIInChI=1S/C32H29Cl2NO5/c1-3-39-31(37)21-35(30(36)17-23-12-8-5-9-13-23)25-19-27(33)32(28(34)20-25)40-26-14-15-29(38-2)24(18-26)16-22-10-6-4-7-11-22/h4-15,18-20H,3,16-17,21H2,1-2H3
InChIKeyKFRIXYFVQDSAJN-UHFFFAOYSA-N
XLogP7.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.49
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloroaniline
CID 129199019
ethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate
CID 46852586
ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate
CID 91049612
ethyl 2-[3,5-dichloro-N-ethoxycarbonyl-4-(4-methoxyphenoxy)anilino]acetate
CID 68556648
[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 2-(4-chloro-N-(2-phenylacetyl)anilino)acetate
CID 14856955
ethyl 2-[3,5-dichloro-N-(4-methoxyphenoxy)carbonyl-4-[4-methoxy-3-(piperidine-1-carbonyl)phenoxy]anilino]acetate
CID 24953177
ethyl 2-[(E)-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dibromophenyl]methylideneamino]oxyacetate
CID 46188070
ethyl 2-[3,5-dibromo-N-(2-methoxybenzoyl)-4-(4-methoxy-3-phenylphenoxy)anilino]acetate
CID 68753198
N-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-methoxyphenoxy]phenyl]-2-ethoxy-2-hydroxyacetamide
CID 166762395
ethyl 2-(N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]anilino)acetate
CID 41376222
ethyl 2-[methyl-(2-phenylacetyl)amino]acetate
CID 10489936

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate?
The IUPAC name of ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate (CID 46853054) is ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate?
The canonical SMILES for ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate is CCOC(=O)CN(C(=O)Cc1ccccc1)c1cc(Cl)c(Oc2ccc(OC)c(Cc3ccccc3)c2)c(Cl)c1.
What is the InChIKey of ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate?
The InChIKey is KFRIXYFVQDSAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2NO5/c1-3-39-31(37)21-35(30(36)17-23-12-8-5-9-13-23)25-19-27(33)32(28(34)20-25)40-26-14-15-29(38-2)24(18-26)16-22-10-6-4-7-11-22/h4-15,18-20H,3,16-17,21H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate?
ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate has a molecular weight of 578.49 g/mol, XLogP of 7.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate is sourced from PubChem (CID 46853054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).