cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

C19H18O3 — CID 122368356

IUPACcis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(/C=C/C=O)C[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C19H18O3/c1-2-22-18(21)19(11-6-12-20)13-17(19)16-10-5-8-14-7-3-4-9-15(14)16/h3-12,17H,2,13H2,1H3/b11-6+/t17-,19+/m1/s1
InChIKeyMNEZDGVWFMETII-SJPNARFESA-N
MW294.35 g/mol
LogP3.63
Rot. Bonds5

About cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 122368356) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID122368356
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Namecis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(/C=C/C=O)C[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C19H18O3/c1-2-22-18(21)19(11-6-12-20)13-17(19)16-10-5-8-14-7-3-4-9-15(14)16/h3-12,17H,2,13H2,1H3/b11-6+/t17-,19+/m1/s1
InChIKeyMNEZDGVWFMETII-SJPNARFESA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cis-ethyl (1R,2R)-2-(3-methylphenyl)-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 122368346
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
cis-methyl (1S,2S)-1-methyl-2-naphthalen-1-ylcyclopropane-1-carboxylate
CID 11184053
cis-ethyl (1S,2S)-1-fluoro-2-(naphthalene-1-carbonyl)cyclopropane-1-carboxylate
CID 102131963
ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366
ethyl (1S,3aS)-1-naphthalen-1-yl-5-oxo-2,3-dihydro-1H-pyrrolo[1,2-a][3,1]benzoxazine-3a-carboxylate
CID 122229255
diethyl 1,2,6-trimethyl-4-naphthalen-1-yl-4H-pyridine-3,5-dicarboxylate
CID 15170358
ethyl (2S,3S)-2,3-dihydroxy-4-naphthalen-1-yl-2-phenyl-4H-chromene-3-carboxylate
CID 134954463
ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate
CID 51614369
ethyl 2-hydroxy-6-naphthalen-1-yl-4-oxocyclohex-2-ene-1-carboxylate
CID 10267389
ethyl 2-methylidene-1-(naphthalene-1-carbonyl)cyclopentane-1-carboxylate
CID 135055696
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (CID 122368356) is cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(/C=C/C=O)C[C@@H]1c1cccc2ccccc12.
What is the InChIKey of cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is MNEZDGVWFMETII-SJPNARFESA-N. The full InChI is InChI=1S/C19H18O3/c1-2-22-18(21)19(11-6-12-20)13-17(19)16-10-5-8-14-7-3-4-9-15(14)16/h3-12,17H,2,13H2,1H3/b11-6+/t17-,19+/m1/s1.
What are the key properties of cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2R)-2-naphthalen-1-yl-1-[(E)-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 122368356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).