ethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate

C22H22O3 — CID 135086584

IUPACethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate
SMILESC=C[C@@H](c1ccccc1)[C@]1(C(=O)OCC)CCc2ccccc2C1=O
InChIInChI=1S/C22H22O3/c1-3-19(17-11-6-5-7-12-17)22(21(24)25-4-2)15-14-16-10-8-9-13-18(16)20(22)23/h3,5-13,19H,1,4,14-15H2,2H3/t19-,22+/m0/s1
InChIKeyLEKPZOQWWGOXTM-SIKLNZKXSA-N
MW334.42 g/mol
LogP4.33
Rot. Bonds5

About ethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate

ethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 135086584) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate
PubChem CID135086584
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Nameethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate
SMILESC=C[C@@H](c1ccccc1)[C@]1(C(=O)OCC)CCc2ccccc2C1=O
InChIInChI=1S/C22H22O3/c1-3-19(17-11-6-5-7-12-17)22(21(24)25-4-2)15-14-16-10-8-9-13-18(16)20(22)23/h3,5-13,19H,1,4,14-15H2,2H3/t19-,22+/m0/s1
InChIKeyLEKPZOQWWGOXTM-SIKLNZKXSA-N
XLogP4.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl Dehydroabietate
CID 14697
7-Oxodehydroabietic acid
CID 29212
Methyl 7-Oxodehydroabietate
CID 220347
7-Oxocallitrisic acid, methyl ester
CID 6710737
1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 10018535
Methyl abieta-8,11,13-trien-18-oate
CID 247581
1,2,3,4-Tetrahydro-2-carbomethoxy-1-oxonaphthalene
CID 344494
Ethyl 2-(3-benzoylphenyl)propanoate
CID 9878873
methyl (1S,4aR,5S,8aR)-5-[2-(5,8-dioxonaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10669821
Ethyl 3-(4-fluorobenzyl)-1,4-dioxo-1,4-dihydro-2-naphthalenecarboxylate
CID 755636
methyl 4-[(E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 13632690
3-(3,4-Dioxo-1-phenyl-3,4-dihydro-naphthalen-2-yl)-propionic acid ethyl ester
CID 44301128

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of ethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate (CID 135086584) is ethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate is C=C[C@@H](c1ccccc1)[C@]1(C(=O)OCC)CCc2ccccc2C1=O.
What is the InChIKey of ethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is LEKPZOQWWGOXTM-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H22O3/c1-3-19(17-11-6-5-7-12-17)22(21(24)25-4-2)15-14-16-10-8-9-13-18(16)20(22)23/h3,5-13,19H,1,4,14-15H2,2H3/t19-,22+/m0/s1.
What are the key properties of ethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate?
ethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-oxo-2-[(1S)-1-phenylprop-2-enyl]-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 135086584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).