ethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate

C28H37FO4 — CID 87989705

IUPACethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C(F)=C(/CC)c1cc2c(cc1OC)OC(C)(C)C=C2C(C)(C)C
InChIInChI=1S/C28H37FO4/c1-10-19(23(29)13-12-18(3)14-26(30)32-11-2)20-15-21-22(27(4,5)6)17-28(7,8)33-25(21)16-24(20)31-9/h12-17H,10-11H2,1-9H3/b13-12+,18-14+,23-19+
InChIKeyNHGKYQOOUZCXDB-QZSUOCMTSA-N
MW456.60 g/mol
LogP7.45
Rot. Bonds7

About ethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate

ethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate (PubChem CID 87989705) has the molecular formula C28H37FO4 and a molecular weight of 456.60 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate
PubChem CID87989705
Molecular FormulaC28H37FO4
Molecular Weight456.60 g/mol
Exact Mass456.27
IUPAC Nameethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C(F)=C(/CC)c1cc2c(cc1OC)OC(C)(C)C=C2C(C)(C)C
InChIInChI=1S/C28H37FO4/c1-10-19(23(29)13-12-18(3)14-26(30)32-11-2)20-15-21-22(27(4,5)6)17-28(7,8)33-25(21)16-24(20)31-9/h12-17H,10-11H2,1-9H3/b13-12+,18-14+,23-19+
InChIKeyNHGKYQOOUZCXDB-QZSUOCMTSA-N
XLogP7.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate
CID 86597829
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 (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)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate
CID 21137916
(2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid
CID 20779618
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 (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 (2E,4E)-6-(5-chloro-2-methoxyphenyl)-3-methyl-6-oxohexa-2,4-dienoate
CID 10335470
ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate
CID 21137925
5-fluoro-6-[3-(methoxymethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]octa-3,5-dien-2-one
CID 85435461
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,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate
CID 87625420

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate?
The IUPAC name of 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) is ethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate is CCOC(=O)/C=C(C)/C=C/C(F)=C(/CC)c1cc2c(cc1OC)OC(C)(C)C=C2C(C)(C)C.
What is the InChIKey of ethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate?
The InChIKey is NHGKYQOOUZCXDB-QZSUOCMTSA-N. The full InChI is InChI=1S/C28H37FO4/c1-10-19(23(29)13-12-18(3)14-26(30)32-11-2)20-15-21-22(27(4,5)6)17-28(7,8)33-25(21)16-24(20)31-9/h12-17H,10-11H2,1-9H3/b13-12+,18-14+,23-19+.
What are the key properties of ethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate?
ethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate has a molecular weight of 456.60 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-7-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-6-fluoro-3-methylnona-2,4,6-trienoate is sourced from PubChem (CID 87989705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).