2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile

C25H35NO3 — CID 20515414

IUPAC2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)CCOc1cc2ccccc2oc1=O
InChIInChI=1S/C25H35NO3/c1-2-3-4-5-6-7-8-9-10-11-14-21(20-26)17-18-28-24-19-22-15-12-13-16-23(22)29-25(24)27/h12-13,15-16,19,21H,2-11,14,17-18H2,1H3
InChIKeyFTIROJAPURRPTI-UHFFFAOYSA-N
MW397.56 g/mol
LogP7.01
Rot. Bonds15

About 2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile

2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile (PubChem CID 20515414) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile.

Molecular Properties

Compound Name2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile
PubChem CID20515414
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)CCOc1cc2ccccc2oc1=O
InChIInChI=1S/C25H35NO3/c1-2-3-4-5-6-7-8-9-10-11-14-21(20-26)17-18-28-24-19-22-15-12-13-16-23(22)29-25(24)27/h12-13,15-16,19,21H,2-11,14,17-18H2,1H3
InChIKeyFTIROJAPURRPTI-UHFFFAOYSA-N
XLogP7.01
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 54237497
3-[3-[benzyl(methyl)amino]propoxy]chromen-2-one
CID 71508422
1-(1-benzofuran-2-yl)heptan-1-ol
CID 63089894
2-[3-(4-phenylphenoxy)propyl]nonanenitrile
CID 67732048
2-octadecylicosanenitrile
CID 89491101
3-(1-bromopropan-2-yloxy)chromen-2-one
CID 141445966
1-(1-benzofuran-2-yl)-N-methyldecan-1-amine
CID 63418238
3-[(2-bromophenyl)methoxy]chromen-2-one
CID 11484334
dimethyl 2,6-dimethyl-4-[2-[4-(2-oxochromen-3-yl)oxybutoxy]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 23438919
3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 147832089

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile?
The IUPAC name of 2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile (CID 20515414) is 2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile.
What is the SMILES notation for 2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile?
The canonical SMILES for 2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile is CCCCCCCCCCCCC(C#N)CCOc1cc2ccccc2oc1=O.
What is the InChIKey of 2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile?
The InChIKey is FTIROJAPURRPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-2-3-4-5-6-7-8-9-10-11-14-21(20-26)17-18-28-24-19-22-15-12-13-16-23(22)29-25(24)27/h12-13,15-16,19,21H,2-11,14,17-18H2,1H3.
What are the key properties of 2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile?
2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile has a molecular weight of 397.56 g/mol, XLogP of 7.01, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-oxochromen-3-yl)oxyethyl]tetradecanenitrile is sourced from PubChem (CID 20515414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).