tert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate

C20H27FO2 — CID 59440681

IUPACtert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate
SMILESCC(C(=O)OC(C)(C)C)=C(F)CC1(C)CCCc2ccccc21
InChIInChI=1S/C20H27FO2/c1-14(18(22)23-19(2,3)4)17(21)13-20(5)12-8-10-15-9-6-7-11-16(15)20/h6-7,9,11H,8,10,12-13H2,1-5H3
InChIKeyAPBALSHBQHKATC-UHFFFAOYSA-N
MW318.43 g/mol
LogP5.26
Rot. Bonds3

About tert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate

tert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate (PubChem CID 59440681) has the molecular formula C20H27FO2 and a molecular weight of 318.43 g/mol. Its IUPAC name is tert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate
PubChem CID59440681
Molecular FormulaC20H27FO2
Molecular Weight318.43 g/mol
Exact Mass318.20
IUPAC Nametert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate
SMILESCC(C(=O)OC(C)(C)C)=C(F)CC1(C)CCCc2ccccc21
InChIInChI=1S/C20H27FO2/c1-14(18(22)23-19(2,3)4)17(21)13-20(5)12-8-10-15-9-6-7-11-16(15)20/h6-7,9,11H,8,10,12-13H2,1-5H3
InChIKeyAPBALSHBQHKATC-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate?
The IUPAC name of tert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate (CID 59440681) is tert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate.
What is the SMILES notation for tert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate?
The canonical SMILES for tert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate is CC(C(=O)OC(C)(C)C)=C(F)CC1(C)CCCc2ccccc21.
What is the InChIKey of tert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate?
The InChIKey is APBALSHBQHKATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FO2/c1-14(18(22)23-19(2,3)4)17(21)13-20(5)12-8-10-15-9-6-7-11-16(15)20/h6-7,9,11H,8,10,12-13H2,1-5H3.
What are the key properties of tert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate?
tert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate has a molecular weight of 318.43 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-2-methyl-4-(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)but-2-enoate is sourced from PubChem (CID 59440681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).