ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate

C22H29FO4 — CID 86597829

IUPACethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1cc2c(cc1OC)OC(C)(C)C=C2C(C)(C)C
InChIInChI=1S/C22H29FO4/c1-9-26-20(24)19(23)13(2)14-10-15-16(21(3,4)5)12-22(6,7)27-18(15)11-17(14)25-8/h10-12H,9H2,1-8H3/b19-13+
InChIKeyCFYDXSVQFILBCL-CPNJWEJPSA-N
MW376.47 g/mol
LogP5.56
Rot. Bonds4

About ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate

ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate (PubChem CID 86597829) has the molecular formula C22H29FO4 and a molecular weight of 376.47 g/mol. Its IUPAC name is ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate
PubChem CID86597829
Molecular FormulaC22H29FO4
Molecular Weight376.47 g/mol
Exact Mass376.20
IUPAC Nameethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate
SMILESCCOC(=O)/C(F)=C(/C)c1cc2c(cc1OC)OC(C)(C)C=C2C(C)(C)C
InChIInChI=1S/C22H29FO4/c1-9-26-20(24)19(23)13(2)14-10-15-16(21(3,4)5)12-22(6,7)27-18(15)11-17(14)25-8/h10-12H,9H2,1-8H3/b19-13+
InChIKeyCFYDXSVQFILBCL-CPNJWEJPSA-N
XLogP5.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate
CID 91589353
ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 90686338
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 (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 86597841
(E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol
CID 22490954
1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone
CID 22490969
ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 102175200
ethyl 2-(2,5-dichloro-3-methoxyphenyl)-2-oxoacetate
CID 117443637
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
ethyl 2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-oxoacetate
CID 117486921
ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate
CID 3311966

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate (CID 86597829) is ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate is CCOC(=O)/C(F)=C(/C)c1cc2c(cc1OC)OC(C)(C)C=C2C(C)(C)C.
What is the InChIKey of ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate?
The InChIKey is CFYDXSVQFILBCL-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H29FO4/c1-9-26-20(24)19(23)13(2)14-10-15-16(21(3,4)5)12-22(6,7)27-18(15)11-17(14)25-8/h10-12H,9H2,1-8H3/b19-13+.
What are the key properties of ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate?
ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate has a molecular weight of 376.47 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-tert-butyl-7-methoxy-2,2-dimethylchromen-6-yl)-2-fluorobut-2-enoate is sourced from PubChem (CID 86597829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).