ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate

C19H23NO4 — CID 177063779

IUPACethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(C3(C#N)CCOC3)cc2)CCOCC1
InChIInChI=1S/C19H23NO4/c1-2-24-17(21)19(8-11-22-12-9-19)16-5-3-15(4-6-16)18(13-20)7-10-23-14-18/h3-6H,2,7-12,14H2,1H3
InChIKeyIDRWVRVZBJFXOA-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.48
Rot. Bonds4

About ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate

ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate (PubChem CID 177063779) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate
PubChem CID177063779
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(C3(C#N)CCOC3)cc2)CCOCC1
InChIInChI=1S/C19H23NO4/c1-2-24-17(21)19(8-11-22-12-9-19)16-5-3-15(4-6-16)18(13-20)7-10-23-14-18/h3-6H,2,7-12,14H2,1H3
InChIKeyIDRWVRVZBJFXOA-UHFFFAOYSA-N
XLogP2.48
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]butanoate
CID 130418030
ethyl 4-(4-dimethoxyboranylphenyl)oxane-4-carboxylate
CID 123430016
ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate
CID 58538802
ethyl 2-[4-(3-cyanooxolan-3-yl)phenyl]-5-methoxypentanoate
CID 177063760
ethyl 4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]oxane-4-carboxylate
CID 58538522
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
(3S)-3-(4-chlorophenyl)oxolane-3-carbonitrile
CID 97052382
(3S)-3-(4-bromophenyl)oxolane-3-carbonitrile
CID 124544632
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 1-[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]cyclopropane-1-carboxylate
CID 100789221
3-(4-methylphenyl)oxane-3-carbonitrile
CID 131631913

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate?
The IUPAC name of ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate (CID 177063779) is ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate is CCOC(=O)C1(c2ccc(C3(C#N)CCOC3)cc2)CCOCC1.
What is the InChIKey of ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate?
The InChIKey is IDRWVRVZBJFXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-2-24-17(21)19(8-11-22-12-9-19)16-5-3-15(4-6-16)18(13-20)7-10-23-14-18/h3-6H,2,7-12,14H2,1H3.
What are the key properties of ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate?
ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-cyanooxolan-3-yl)phenyl]oxane-4-carboxylate is sourced from PubChem (CID 177063779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).