ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate

C17H16O4 — CID 156786580

IUPACethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate
SMILESCCOC(=O)C=COc1c(C(C)=O)ccc2ccccc12
InChIInChI=1S/C17H16O4/c1-3-20-16(19)10-11-21-17-14(12(2)18)9-8-13-6-4-5-7-15(13)17/h4-11H,3H2,1-2H3
InChIKeyAKBLFTBJUGNMEA-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.50
Rot. Bonds5

About ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate

ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate (PubChem CID 156786580) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate
PubChem CID156786580
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Nameethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate
SMILESCCOC(=O)C=COc1c(C(C)=O)ccc2ccccc12
InChIInChI=1S/C17H16O4/c1-3-20-16(19)10-11-21-17-14(12(2)18)9-8-13-6-4-5-7-15(13)17/h4-11H,3H2,1-2H3
InChIKeyAKBLFTBJUGNMEA-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2-methylquinolin-4-yl)oxyprop-2-enoate
CID 12964460
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
diethyl (E)-2-(1-acetyloxynaphthalen-2-yl)but-2-enedioate
CID 15154076
ethyl acetate;phenanthrene
CID 160726264
ethyl 3-(4-acetyl-2,3-dimethoxyphenyl)prop-2-enoate
CID 57264189
ethyl (E)-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
CID 24905749
ethyl 3-(2-acetyl-4-methoxyphenoxy)prop-2-enoate
CID 155776978
1-(1-difluoroboranyloxynaphthalen-2-yl)ethanone
CID 613064
1-(1-hexoxynaphthalen-2-yl)ethanone
CID 43474263
1-[1-[(E)-but-2-enoxy]naphthalen-2-yl]ethanone
CID 43474269
1-[1-(2-methylpropoxy)naphthalen-2-yl]ethanone
CID 43388547
ethyl (E)-3-[2-(2-hydroxyethyl)naphthalen-1-yl]prop-2-enoate
CID 102309016

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate?
The IUPAC name of ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate (CID 156786580) is ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate.
What is the SMILES notation for ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate?
The canonical SMILES for ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate is CCOC(=O)C=COc1c(C(C)=O)ccc2ccccc12.
What is the InChIKey of ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate?
The InChIKey is AKBLFTBJUGNMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-3-20-16(19)10-11-21-17-14(12(2)18)9-8-13-6-4-5-7-15(13)17/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate?
ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate has a molecular weight of 284.31 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate is sourced from PubChem (CID 156786580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).