ethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C18H23NO4 — CID 145008750

IUPACethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESC/C=c1/cccc/c1=C/CCOCC1CC(C(=O)OCC)=NO1
InChIInChI=1S/C18H23NO4/c1-3-14-8-5-6-9-15(14)10-7-11-21-13-16-12-17(19-23-16)18(20)22-4-2/h3,5-6,8-10,16H,4,7,11-13H2,1-2H3/b14-3-,15-10-
InChIKeyLFHVHWOEZJGKSX-KKDSUXKLSA-N
MW317.39 g/mol
LogP1.38
Rot. Bonds7

About ethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 145008750) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID145008750
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESC/C=c1/cccc/c1=C/CCOCC1CC(C(=O)OCC)=NO1
InChIInChI=1S/C18H23NO4/c1-3-14-8-5-6-9-15(14)10-7-11-21-13-16-12-17(19-23-16)18(20)22-4-2/h3,5-6,8-10,16H,4,7,11-13H2,1-2H3/b14-3-,15-10-
InChIKeyLFHVHWOEZJGKSX-KKDSUXKLSA-N
XLogP1.38
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 145008750) is ethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is C/C=c1/cccc/c1=C/CCOCC1CC(C(=O)OCC)=NO1.
What is the InChIKey of ethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is LFHVHWOEZJGKSX-KKDSUXKLSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-14-8-5-6-9-15(14)10-7-11-21-13-16-12-17(19-23-16)18(20)22-4-2/h3,5-6,8-10,16H,4,7,11-13H2,1-2H3/b14-3-,15-10-.
What are the key properties of ethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(3Z)-3-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]propoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 145008750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).