(E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol

C20H27FO3 — CID 22490831

IUPAC(E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol
SMILESCCOc1cc2c(cc1/C(C)=C(/F)CO)C(C(C)C)=CC(C)(C)O2
InChIInChI=1S/C20H27FO3/c1-7-23-18-9-19-15(8-14(18)13(4)17(21)11-22)16(12(2)3)10-20(5,6)24-19/h8-10,12,22H,7,11H2,1-6H3/b17-13+
InChIKeyFSDNHTQXNMKTRK-GHRIWEEISA-N
MW334.43 g/mol
LogP4.99
Rot. Bonds5

About (E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol

(E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol (PubChem CID 22490831) has the molecular formula C20H27FO3 and a molecular weight of 334.43 g/mol. Its IUPAC name is (E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol
PubChem CID22490831
Molecular FormulaC20H27FO3
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name(E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol
SMILESCCOc1cc2c(cc1/C(C)=C(/F)CO)C(C(C)C)=CC(C)(C)O2
InChIInChI=1S/C20H27FO3/c1-7-23-18-9-19-15(8-14(18)13(4)17(21)11-22)16(12(2)3)10-20(5,6)24-19/h8-10,12,22H,7,11H2,1-6H3/b17-13+
InChIKeyFSDNHTQXNMKTRK-GHRIWEEISA-N
XLogP4.99
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol
CID 22490954
(E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
CID 22490980
1-(7-butoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)ethanone
CID 22490969
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
(E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
CID 22491054
ethyl 3-(7-ethoxy-2,2-dimethyl-4-phenylchromen-6-yl)-2-fluorobut-2-enoate
CID 91589353
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-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
(E)-3-(2,2-dimethyl-4-phenyl-7-propoxychromen-6-yl)-2-fluorobut-2-enoate
CID 22491005
3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal
CID 90786842
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 (E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol?
The IUPAC name of (E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol (CID 22490831) is (E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol.
What is the SMILES notation for (E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol?
The canonical SMILES for (E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol is CCOc1cc2c(cc1/C(C)=C(/F)CO)C(C(C)C)=CC(C)(C)O2.
What is the InChIKey of (E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol?
The InChIKey is FSDNHTQXNMKTRK-GHRIWEEISA-N. The full InChI is InChI=1S/C20H27FO3/c1-7-23-18-9-19-15(8-14(18)13(4)17(21)11-22)16(12(2)3)10-20(5,6)24-19/h8-10,12,22H,7,11H2,1-6H3/b17-13+.
What are the key properties of (E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol?
(E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol has a molecular weight of 334.43 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol is sourced from PubChem (CID 22490831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).