ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate

C17H21NO3 — CID 130418030

IUPACethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc(C2(C#N)CCOC2)cc1
InChIInChI=1S/C17H21NO3/c1-3-15(16(19)21-4-2)13-5-7-14(8-6-13)17(11-18)9-10-20-12-17/h5-8,15H,3-4,9-10,12H2,1-2H3
InChIKeyHJOOKJMKCJNATP-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.92
Rot. Bonds5

About ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate

ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate (PubChem CID 130418030) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate
PubChem CID130418030
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate
SMILESCCOC(=O)C(CC)c1ccc(C2(C#N)CCOC2)cc1
InChIInChI=1S/C17H21NO3/c1-3-15(16(19)21-4-2)13-5-7-14(8-6-13)17(11-18)9-10-20-12-17/h5-8,15H,3-4,9-10,12H2,1-2H3
InChIKeyHJOOKJMKCJNATP-UHFFFAOYSA-N
XLogP2.92
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate
CID 177063760
ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate
CID 177063779
(3S)-3-(4-chlorophenyl)oxolane-3-carbonitrile
CID 97052382
(3S)-3-(4-bromophenyl)oxolane-3-carbonitrile
CID 124544632
ethyl 2-(4-butan-2-ylphenyl)butanoate
CID 10490801
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
(3R)-3-(4-methylphenyl)oxane-3-carbonitrile
CID 125449794
3-pyridin-4-yloxolane-3-carbonitrile
CID 130160291
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl 2-thiophen-3-ylbutanoate
CID 12577566
ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate
CID 150033396
(3S)-3-(3-methylphenyl)oxolane-3-carbonitrile
CID 125063215

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate?
The IUPAC name of ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate (CID 130418030) is ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate.
What is the SMILES notation for ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate?
The canonical SMILES for ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate is CCOC(=O)C(CC)c1ccc(C2(C#N)CCOC2)cc1.
What is the InChIKey of ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate?
The InChIKey is HJOOKJMKCJNATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-15(16(19)21-4-2)13-5-7-14(8-6-13)17(11-18)9-10-20-12-17/h5-8,15H,3-4,9-10,12H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate?
ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate has a molecular weight of 287.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate is sourced from PubChem (CID 130418030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).