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

C25H31NO3 — CID 71386880

IUPAC[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate
SMILESCCCCCCC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C
InChIInChI=1S/C25H31NO3/c1-4-5-6-10-16-23(19(2)3)25(27)29-24(18-26)20-12-11-15-22(17-20)28-21-13-8-7-9-14-21/h7-9,11-15,17,19,23-24H,4-6,10,16H2,1-3H3
InChIKeyYPDCWTMGNVTCEH-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.83
Rot. Bonds11

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

[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate (PubChem CID 71386880) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate
PubChem CID71386880
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate
SMILESCCCCCCC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C
InChIInChI=1S/C25H31NO3/c1-4-5-6-10-16-23(19(2)3)25(27)29-24(18-26)20-12-11-15-22(17-20)28-21-13-8-7-9-14-21/h7-9,11-15,17,19,23-24H,4-6,10,16H2,1-3H3
InChIKeyYPDCWTMGNVTCEH-UHFFFAOYSA-N
XLogP6.83
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
[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] 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
[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate
CID 142103972
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-(3-hexoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54006580
[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
CID 13388462
2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate
CID 88828312

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate (CID 71386880) is [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate is CCCCCCC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate?
The InChIKey is YPDCWTMGNVTCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-4-5-6-10-16-23(19(2)3)25(27)29-24(18-26)20-12-11-15-22(17-20)28-21-13-8-7-9-14-21/h7-9,11-15,17,19,23-24H,4-6,10,16H2,1-3H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate?
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate has a molecular weight of 393.53 g/mol, XLogP of 6.83, 11 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-yloctanoate is sourced from PubChem (CID 71386880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).