methyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate

C25H25NO5 — CID 54475401

IUPACmethyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cc1ccc(Oc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C25H25NO5/c1-17(2)30-19-12-14-21(15-13-19)31-20-10-8-18(9-11-20)16-24(27)26-23-7-5-4-6-22(23)25(28)29-3/h4-15,17H,16H2,1-3H3,(H,26,27)
InChIKeyXLFGZECQQWWDLI-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.23
Rot. Bonds8

About methyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate

methyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate (PubChem CID 54475401) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate
PubChem CID54475401
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Namemethyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cc1ccc(Oc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C25H25NO5/c1-17(2)30-19-12-14-21(15-13-19)31-20-10-8-18(9-11-20)16-24(27)26-23-7-5-4-6-22(23)25(28)29-3/h4-15,17H,16H2,1-3H3,(H,26,27)
InChIKeyXLFGZECQQWWDLI-UHFFFAOYSA-N
XLogP5.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 798726
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CID 160726685
cyclohexanol;methyl 2-[[2-[4-(4-cyclohexyloxyphenoxy)phenyl]acetyl]amino]benzoate;methyl 2-[[2-[4-(4-hydroxyphenoxy)phenyl]acetyl]amino]benzoate
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methyl 2-[2-(4-ethylphenoxy)butanoylamino]benzoate
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CID 60640943
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methyl 2-[[(2S)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
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CID 108795775
1-phenyl-3-[[2-(4-propan-2-yloxyphenyl)acetyl]amino]thiourea
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate (CID 54475401) is methyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cc1ccc(Oc2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of methyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate?
The InChIKey is XLFGZECQQWWDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-17(2)30-19-12-14-21(15-13-19)31-20-10-8-18(9-11-20)16-24(27)26-23-7-5-4-6-22(23)25(28)29-3/h4-15,17H,16H2,1-3H3,(H,26,27).
What are the key properties of methyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate?
methyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate has a molecular weight of 419.48 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(4-propan-2-yloxyphenoxy)phenyl]acetyl]amino]benzoate is sourced from PubChem (CID 54475401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).