ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate

C25H27FO4 — CID 91589353

IUPACethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate
SMILESCCOC(=O)C(F)=C(C)c1cc2c(cc1OCC)OC(C)(C)C=C2c1ccccc1
InChIInChI=1S/C25H27FO4/c1-6-28-21-14-22-19(13-18(21)16(3)23(26)24(27)29-7-2)20(15-25(4,5)30-22)17-11-9-8-10-12-17/h8-15H,6-7H2,1-5H3
InChIKeyNRGDQFMVXFSVHF-UHFFFAOYSA-N
MW410.49 g/mol
LogP5.95
Rot. Bonds6

About ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate

ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate (PubChem CID 91589353) has the molecular formula C25H27FO4 and a molecular weight of 410.49 g/mol. Its IUPAC name is ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate
PubChem CID91589353
Molecular FormulaC25H27FO4
Molecular Weight410.49 g/mol
Exact Mass410.19
IUPAC Nameethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate
SMILESCCOC(=O)C(F)=C(C)c1cc2c(cc1OCC)OC(C)(C)C=C2c1ccccc1
InChIInChI=1S/C25H27FO4/c1-6-28-21-14-22-19(13-18(21)16(3)23(26)24(27)29-7-2)20(15-25(4,5)30-22)17-11-9-8-10-12-17/h8-15H,6-7H2,1-5H3
InChIKeyNRGDQFMVXFSVHF-UHFFFAOYSA-N
XLogP5.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.95
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

(E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate
CID 22491005
(2,2-dimethyl-4-phenylchromen-7-yl) trifluoromethanesulfonate
CID 59443090
(E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol
CID 22490831
ethyl (E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 86597841
ethyl 3-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 90686338
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
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
diethyl 2-[1-(2,5-diethoxyphenyl)ethylidene]propanedioate
CID 54192722
ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone
CID 22490969
methyl 2-hydroxy-6-methoxy-4-phenylchromene-2-carboxylate
CID 53360037
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate?
The IUPAC name of ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate (CID 91589353) is ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate.
What is the SMILES notation for ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate?
The canonical SMILES for ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate is CCOC(=O)C(F)=C(C)c1cc2c(cc1OCC)OC(C)(C)C=C2c1ccccc1.
What is the InChIKey of ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate?
The InChIKey is NRGDQFMVXFSVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO4/c1-6-28-21-14-22-19(13-18(21)16(3)23(26)24(27)29-7-2)20(15-25(4,5)30-22)17-11-9-8-10-12-17/h8-15H,6-7H2,1-5H3.
What are the key properties of ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate?
ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate has a molecular weight of 410.49 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate is sourced from PubChem (CID 91589353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).