ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate

C28H37FO4 — CID 86759709

IUPACethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
SMILESCCCOc1cc2c(cc1/C(C)=C(F)\C=C\C(C)=C\C(=O)OCC)C(C(C)C)=CC(C)(C)O2
InChIInChI=1S/C28H37FO4/c1-9-13-32-25-16-26-22(23(18(3)4)17-28(7,8)33-26)15-21(25)20(6)24(29)12-11-19(5)14-27(30)31-10-2/h11-12,14-18H,9-10,13H2,1-8H3/b12-11+,19-14+,24-20+
InChIKeyQTYPKVXGINTMGO-BWHGWIQKSA-N
MW456.60 g/mol
LogP7.45
Rot. Bonds9

About ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate

ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate (PubChem CID 86759709) has the molecular formula C28H37FO4 and a molecular weight of 456.60 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
PubChem CID86759709
Molecular FormulaC28H37FO4
Molecular Weight456.60 g/mol
Exact Mass456.27
IUPAC Nameethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate
SMILESCCCOc1cc2c(cc1/C(C)=C(F)\C=C\C(C)=C\C(=O)OCC)C(C(C)C)=CC(C)(C)O2
InChIInChI=1S/C28H37FO4/c1-9-13-32-25-16-26-22(23(18(3)4)17-28(7,8)33-26)15-21(25)20(6)24(29)12-11-19(5)14-27(30)31-10-2/h11-12,14-18H,9-10,13H2,1-8H3/b12-11+,19-14+,24-20+
InChIKeyQTYPKVXGINTMGO-BWHGWIQKSA-N
XLogP7.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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'}

Analyze ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate with MolForge

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Launch Full Analysis

Related Compounds

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
(E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol
CID 22490954
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
(2E,4E,6Z)-7-(7-methoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-3-methylnona-2,4,6-trienoic acid
CID 20779618
(E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate
CID 22491005
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 (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate
CID 86597829
ethyl (2E,4E)-5-(5-methoxy-2,2-dimethylchromen-4-yl)-3-methylpenta-2,4-dienoate
CID 21137916
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
(E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
CID 22491054
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,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate
CID 10872705

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate?
The IUPAC name of 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) is ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate is CCCOc1cc2c(cc1/C(C)=C(F)\C=C\C(C)=C\C(=O)OCC)C(C(C)C)=CC(C)(C)O2.
What is the InChIKey of ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate?
The InChIKey is QTYPKVXGINTMGO-BWHGWIQKSA-N. The full InChI is InChI=1S/C28H37FO4/c1-9-13-32-25-16-26-22(23(18(3)4)17-28(7,8)33-26)15-21(25)20(6)24(29)12-11-19(5)14-27(30)31-10-2/h11-12,14-18H,9-10,13H2,1-8H3/b12-11+,19-14+,24-20+.
What are the key properties of ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate?
ethyl (2E,4E,6E)-7-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate has a molecular weight of 456.60 g/mol, XLogP of 7.45, 9 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-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-6-fluoro-3-methylocta-2,4,6-trienoate is sourced from PubChem (CID 86759709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).