methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate

C21H19FO3 — CID 177400727

IUPACmethyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1(C/C=C\c2ccc(F)cc2)CCc2ccccc2C1=O
InChIInChI=1S/C21H19FO3/c1-25-20(24)21(13-4-5-15-8-10-17(22)11-9-15)14-12-16-6-2-3-7-18(16)19(21)23/h2-11H,12-14H2,1H3/b5-4-
InChIKeyJHFAMBKHBBITIK-PLNGDYQASA-N
MW338.38 g/mol
LogP4.22
Rot. Bonds4

About methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate

methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 177400727) has the molecular formula C21H19FO3 and a molecular weight of 338.38 g/mol. Its IUPAC name is methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
PubChem CID177400727
Molecular FormulaC21H19FO3
Molecular Weight338.38 g/mol
Exact Mass338.13
IUPAC Namemethyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1(C/C=C\c2ccc(F)cc2)CCc2ccccc2C1=O
InChIInChI=1S/C21H19FO3/c1-25-20(24)21(13-4-5-15-8-10-17(22)11-9-15)14-12-16-6-2-3-7-18(16)19(21)23/h2-11H,12-14H2,1H3/b5-4-
InChIKeyJHFAMBKHBBITIK-PLNGDYQASA-N
XLogP4.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Oxocallitrisic acid, methyl ester
CID 6710737
Methyl 7-Oxodehydroabietate
CID 220347
1,2,3,4-Tetrahydro-2-carbomethoxy-1-oxonaphthalene
CID 344494
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-(5,6-Dioxo-8-phenyl-5,6-dihydro-naphthalen-2-yl)-propionic acid methyl ester
CID 44301245
Ethyl 3-(naphthalen-8-yl)-3-oxopropanoate
CID 2760157
4-(3-Fluoro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-benzoic acid
CID 10450790
methyl (1S,4aR,5S)-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 44458342
methyl (1S,4aR,5S)-1,4a-dimethyl-5-[2-(6-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44458362
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[(2-methyl-5,8-dioxonaphthalen-1-yl)methyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 90675893

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate (CID 177400727) is methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate is COC(=O)C1(C/C=C\c2ccc(F)cc2)CCc2ccccc2C1=O.
What is the InChIKey of methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is JHFAMBKHBBITIK-PLNGDYQASA-N. The full InChI is InChI=1S/C21H19FO3/c1-25-20(24)21(13-4-5-15-8-10-17(22)11-9-15)14-12-16-6-2-3-7-18(16)19(21)23/h2-11H,12-14H2,1H3/b5-4-.
What are the key properties of methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 338.38 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 177400727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).