[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate

C22H25NO3 — CID 71386879

IUPAC[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
SMILESCCCC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C
InChIInChI=1S/C22H25NO3/c1-4-9-20(16(2)3)22(24)26-21(15-23)17-10-8-13-19(14-17)25-18-11-6-5-7-12-18/h5-8,10-14,16,20-21H,4,9H2,1-3H3
InChIKeyYISBFTHGQGGOIQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.66
Rot. Bonds8

About [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate

[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate (PubChem CID 71386879) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
PubChem CID71386879
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
SMILESCCCC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C
InChIInChI=1S/C22H25NO3/c1-4-9-20(16(2)3)22(24)26-21(15-23)17-10-8-13-19(14-17)25-18-11-6-5-7-12-18/h5-8,10-14,16,20-21H,4,9H2,1-3H3
InChIKeyYISBFTHGQGGOIQ-UHFFFAOYSA-N
XLogP5.66
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate
CID 71386880
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
CID 12874290
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
[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
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate
CID 10693987
[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
CID 13388462
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate
CID 57080274

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate (CID 71386879) is [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate is CCCC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate?
The InChIKey is YISBFTHGQGGOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-9-20(16(2)3)22(24)26-21(15-23)17-10-8-13-19(14-17)25-18-11-6-5-7-12-18/h5-8,10-14,16,20-21H,4,9H2,1-3H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate?
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate has a molecular weight of 351.45 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate is sourced from PubChem (CID 71386879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).