[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate

C26H25NO5 — CID 10693987

IUPAC[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate
SMILESCOc1ccccc1OC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C
InChIInChI=1S/C26H25NO5/c1-18(2)25(31-23-15-8-7-14-22(23)29-3)26(28)32-24(17-27)19-10-9-13-21(16-19)30-20-11-5-4-6-12-20/h4-16,18,24-25H,1-3H3
InChIKeyZUKNVJDRFWWFQX-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.70
Rot. Bonds9

About [cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate

[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate (PubChem CID 10693987) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate
PubChem CID10693987
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate
SMILESCOc1ccccc1OC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C
InChIInChI=1S/C26H25NO5/c1-18(2)25(31-23-15-8-7-14-22(23)29-3)26(28)32-24(17-27)19-10-9-13-21(16-19)30-20-11-5-4-6-12-20/h4-16,18,24-25H,1-3H3
InChIKeyZUKNVJDRFWWFQX-UHFFFAOYSA-N
XLogP5.70
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate
CID 57080274
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
CID 12874290
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate
CID 142103972
[cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate
CID 70636929
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate
CID 71386880
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
CID 13388462

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate (CID 10693987) is [cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate is COc1ccccc1OC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate?
The InChIKey is ZUKNVJDRFWWFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-18(2)25(31-23-15-8-7-14-22(23)29-3)26(28)32-24(17-27)19-10-9-13-21(16-19)30-20-11-5-4-6-12-20/h4-16,18,24-25H,1-3H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate?
[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate has a molecular weight of 431.49 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate is sourced from PubChem (CID 10693987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).