[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate

C23H27NO4 — CID 12874290

IUPAC[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
SMILESCC(C)OCC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C
InChIInChI=1S/C23H27NO4/c1-16(2)21(15-26-17(3)4)23(25)28-22(14-24)18-9-8-12-20(13-18)27-19-10-6-5-7-11-19/h5-13,16-17,21-22H,15H2,1-4H3
InChIKeyMJSSPIGBXBKVPD-UHFFFAOYSA-N
MW381.47 g/mol
LogP5.28
Rot. Bonds9

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

[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate (PubChem CID 12874290) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
PubChem CID12874290
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
SMILESCC(C)OCC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C
InChIInChI=1S/C23H27NO4/c1-16(2)21(15-26-17(3)4)23(25)28-22(14-24)18-9-8-12-20(13-18)27-19-10-6-5-7-11-19/h5-13,16-17,21-22H,15H2,1-4H3
InChIKeyMJSSPIGBXBKVPD-UHFFFAOYSA-N
XLogP5.28
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
[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
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
[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
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate
CID 10693987
[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate
CID 142103972
[(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] 3-methyl-2-(propan-2-yloxymethyl)butanoate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate (CID 12874290) is [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate is CC(C)OCC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate?
The InChIKey is MJSSPIGBXBKVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16(2)21(15-26-17(3)4)23(25)28-22(14-24)18-9-8-12-20(13-18)27-19-10-6-5-7-11-19/h5-13,16-17,21-22H,15H2,1-4H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate?
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate has a molecular weight of 381.47 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate is sourced from PubChem (CID 12874290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).