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

C29H38BrFO3 — CID 86597862

IUPACethyl (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
SMILESCCOC(=O)/C=C(C)/C=C/C(F)=C(/CC)c1cc2c(c(Br)c1OCC)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C29H38BrFO3/c1-9-20(24(31)13-12-19(6)16-25(32)33-10-2)23-17-22-21(18(4)5)14-15-29(7,8)26(22)27(30)28(23)34-11-3/h12-14,16-18H,9-11,15H2,1-8H3/b13-12+,19-16+,24-20+
InChIKeyLVIMYVVACPCMCX-IXWKVKQYSA-N
MW533.52 g/mol
LogP8.72
Rot. Bonds9

About 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

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 (PubChem CID 86597862) has the molecular formula C29H38BrFO3 and a molecular weight of 533.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID86597862
Molecular FormulaC29H38BrFO3
Molecular Weight533.52 g/mol
Exact Mass532.20
IUPAC Nameethyl (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
SMILESCCOC(=O)/C=C(C)/C=C/C(F)=C(/CC)c1cc2c(c(Br)c1OCC)C(C)(C)CC=C2C(C)C
InChIInChI=1S/C29H38BrFO3/c1-9-20(24(31)13-12-19(6)16-25(32)33-10-2)23-17-22-21(18(4)5)14-15-29(7,8)26(22)27(30)28(23)34-11-3/h12-14,16-18H,9-11,15H2,1-8H3/b13-12+,19-16+,24-20+
InChIKeyLVIMYVVACPCMCX-IXWKVKQYSA-N
XLogP8.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 86597858
ethyl (2E,4E,6E)-7-(8-chloro-7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
CID 87973012
ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 86597841
ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
CID 86759709
ethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate
CID 87989705
(E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
CID 22490980
ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate
CID 10872705
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
ethyl (2E,4E)-5-[(1S,2R,3R)-2-[3,5-di(propan-2-yl)phenyl]-3-ethyl-2-methylcyclopropyl]-3-methylpenta-2,4-dienoate
CID 59981133
ethyl (2Z,4E,6E)-7-(8-ethyl-3-hydroxy-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoate
CID 142926439

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C(C)/C=C/C(F)=C(/CC)c1cc2c(c(Br)c1OCC)C(C)(C)CC=C2C(C)C.
What is the InChIKey of 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?
The InChIKey is LVIMYVVACPCMCX-IXWKVKQYSA-N. The full InChI is InChI=1S/C29H38BrFO3/c1-9-20(24(31)13-12-19(6)16-25(32)33-10-2)23-17-22-21(18(4)5)14-15-29(7,8)26(22)27(30)28(23)34-11-3/h12-14,16-18H,9-11,15H2,1-8H3/b13-12+,19-16+,24-20+.
What are the key properties of 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?
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 has a molecular weight of 533.52 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86597862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).