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

C23H31FO3 — CID 86597841

IUPACethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1cc2c(cc1OCC)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C23H31FO3/c1-8-26-20-13-19-18(16(14(3)4)10-11-23(19,6)7)12-17(20)15(5)21(24)22(25)27-9-2/h10,12-14H,8-9,11H2,1-7H3/b21-15+
InChIKeyQCPUSAJFYGXPNP-RCCKNPSSSA-N
MW374.50 g/mol
LogP6.07
Rot. Bonds6

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

ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate (PubChem CID 86597841) has the molecular formula C23H31FO3 and a molecular weight of 374.50 g/mol. Its IUPAC name is ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
PubChem CID86597841
Molecular FormulaC23H31FO3
Molecular Weight374.50 g/mol
Exact Mass374.23
IUPAC Nameethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1cc2c(cc1OCC)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C23H31FO3/c1-8-26-20-13-19-18(16(14(3)4)10-11-23(19,6)7)12-17(20)15(5)21(24)22(25)27-9-2/h10,12-14H,8-9,11H2,1-7H3/b21-15+
InChIKeyQCPUSAJFYGXPNP-RCCKNPSSSA-N
XLogP6.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.50
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate with MolForge

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Related Compounds

(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-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 90686338
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-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
CID 22491054
1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one
CID 87981246
ethyl (2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3-methylnona-2,4,6-trienoate
CID 86597862
ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate
CID 91589353
ethyl 4-[(3-methoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoate
CID 22218240
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
(2E,4E,6E)-7-(4-bromo-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-6-fluoro-3,8-dimethylnona-2,4,6-trienoic acid
CID 22490783
6-bromo-7-hexoxy-1,1-dimethyl-4-propan-2-yl-2H-naphthalene
CID 22218311
(E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol
CID 22490831

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate (CID 86597841) is ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate is CCOC(=O)/C(F)=C(/C)c1cc2c(cc1OCC)C(C)(C)CC=C2C(C)C.
What is the InChIKey of ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate?
The InChIKey is QCPUSAJFYGXPNP-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H31FO3/c1-8-26-20-13-19-18(16(14(3)4)10-11-23(19,6)7)12-17(20)15(5)21(24)22(25)27-9-2/h10,12-14H,8-9,11H2,1-7H3/b21-15+.
What are the key properties of ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate?
ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate has a molecular weight of 374.50 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate is sourced from PubChem (CID 86597841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).