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

C21H29FO3 — CID 22490954

IUPAC(E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol
SMILESCCCOc1cc2c(cc1/C(C)=C(/F)CO)C(C(C)C)=CC(C)(C)O2
InChIInChI=1S/C21H29FO3/c1-7-8-24-19-10-20-16(9-15(19)14(4)18(22)12-23)17(13(2)3)11-21(5,6)25-20/h9-11,13,23H,7-8,12H2,1-6H3/b18-14+
InChIKeyKSKDDZBKWSNIAX-NBVRZTHBSA-N
MW348.46 g/mol
LogP5.38
Rot. Bonds6

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

(E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol (PubChem CID 22490954) has the molecular formula C21H29FO3 and a molecular weight of 348.46 g/mol. Its IUPAC name is (E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol
PubChem CID22490954
Molecular FormulaC21H29FO3
Molecular Weight348.46 g/mol
Exact Mass348.21
IUPAC Name(E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol
SMILESCCCOc1cc2c(cc1/C(C)=C(/F)CO)C(C(C)C)=CC(C)(C)O2
InChIInChI=1S/C21H29FO3/c1-7-8-24-19-10-20-16(9-15(19)14(4)18(22)12-23)17(13(2)3)11-21(5,6)25-20/h9-11,13,23H,7-8,12H2,1-6H3/b18-14+
InChIKeyKSKDDZBKWSNIAX-NBVRZTHBSA-N
XLogP5.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol with MolForge

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Related Compounds

(E)-3-(7-ethoxy-2,2-dimethyl-4-propan-2-ylchromen-6-yl)-2-fluorobut-2-en-1-ol
CID 22490831
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
(E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
CID 22490980
(2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid
CID 10345960
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
3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal
CID 90786842
2-[4-[3-[6-chloro-2,2-dimethyl-4-(trifluoromethyl)chromen-7-yl]oxypropoxy]cyclohexa-1,3-dien-1-yl]oxy-2-methylbutanoic acid
CID 70887271
1-(2,4-dipropoxyphenyl)ethanol
CID 82263776
(1S)-1-(4-fluoro-3-propoxyphenyl)ethanol
CID 97294393

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol?
The IUPAC name of (E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol (CID 22490954) is (E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol.
What is the SMILES notation for (E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol?
The canonical SMILES for (E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol is CCCOc1cc2c(cc1/C(C)=C(/F)CO)C(C(C)C)=CC(C)(C)O2.
What is the InChIKey of (E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol?
The InChIKey is KSKDDZBKWSNIAX-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H29FO3/c1-7-8-24-19-10-20-16(9-15(19)14(4)18(22)12-23)17(13(2)3)11-21(5,6)25-20/h9-11,13,23H,7-8,12H2,1-6H3/b18-14+.
What are the key properties of (E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol?
(E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol has a molecular weight of 348.46 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol is sourced from PubChem (CID 22490954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).