ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate

C24H33FO3 — CID 90686338

IUPACethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
SMILESCCOC(=O)C(F)=C(C)c1cc2c(cc1OCC)C(C)(C)CC=C2C(C)(C)C
InChIInChI=1S/C24H33FO3/c1-9-27-20-14-19-17(18(23(4,5)6)11-12-24(19,7)8)13-16(20)15(3)21(25)22(26)28-10-2/h11,13-14H,9-10,12H2,1-8H3
InChIKeyZBUMUQJXUIXOLL-UHFFFAOYSA-N
MW388.52 g/mol
LogP6.46
Rot. Bonds5

About ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate

ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate (PubChem CID 90686338) has the molecular formula C24H33FO3 and a molecular weight of 388.52 g/mol. Its IUPAC name is ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
PubChem CID90686338
Molecular FormulaC24H33FO3
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Nameethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
SMILESCCOC(=O)C(F)=C(C)c1cc2c(cc1OCC)C(C)(C)CC=C2C(C)(C)C
InChIInChI=1S/C24H33FO3/c1-9-27-20-14-19-17(18(23(4,5)6)11-12-24(19,7)8)13-16(20)15(3)21(25)22(26)28-10-2/h11,13-14H,9-10,12H2,1-8H3
InChIKeyZBUMUQJXUIXOLL-UHFFFAOYSA-N
XLogP6.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 86597841
1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one
CID 87981246
ethyl (2E,4E,6E)-7-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylnona-2,4,6-trienoate
CID 86597850
ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate
CID 86597829
ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 86597858
(E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
CID 22490980
ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate
CID 91589353
4-tert-butyl-6-methoxy-1,1,7-trimethyl-2H-naphthalene
CID 22218198
diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate
CID 54192722
ethyl 4-tert-butyl-5-chloro-2-ethoxybenzoate
CID 67245813
(E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
CID 22491054
7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid
CID 85045969

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate?
The IUPAC name of ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate (CID 90686338) is ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate.
What is the SMILES notation for ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate?
The canonical SMILES for ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate is CCOC(=O)C(F)=C(C)c1cc2c(cc1OCC)C(C)(C)CC=C2C(C)(C)C.
What is the InChIKey of ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate?
The InChIKey is ZBUMUQJXUIXOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FO3/c1-9-27-20-14-19-17(18(23(4,5)6)11-12-24(19,7)8)13-16(20)15(3)21(25)22(26)28-10-2/h11,13-14H,9-10,12H2,1-8H3.
What are the key properties of ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate?
ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate has a molecular weight of 388.52 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate is sourced from PubChem (CID 90686338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).