(E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol

C22H31FO2 — CID 22491054

IUPAC(E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
SMILESCCCOc1cc2c(cc1/C(C)=C(/F)CO)C(C(C)C)=CCC2(C)C
InChIInChI=1S/C22H31FO2/c1-7-10-25-21-12-19-18(11-17(21)15(4)20(23)13-24)16(14(2)3)8-9-22(19,5)6/h8,11-12,14,24H,7,9-10,13H2,1-6H3/b20-15+
InChIKeyXDRMKBJKXPDDOJ-HMMYKYKNSA-N
MW346.49 g/mol
LogP5.89
Rot. Bonds6

About (E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol

(E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol (PubChem CID 22491054) has the molecular formula C22H31FO2 and a molecular weight of 346.49 g/mol. Its IUPAC name is (E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
PubChem CID22491054
Molecular FormulaC22H31FO2
Molecular Weight346.49 g/mol
Exact Mass346.23
IUPAC Name(E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
SMILESCCCOc1cc2c(cc1/C(C)=C(/F)CO)C(C(C)C)=CCC2(C)C
InChIInChI=1S/C22H31FO2/c1-7-10-25-21-12-19-18(11-17(21)15(4)20(23)13-24)16(14(2)3)8-9-22(19,5)6/h8,11-12,14,24H,7,9-10,13H2,1-6H3/b20-15+
InChIKeyXDRMKBJKXPDDOJ-HMMYKYKNSA-N
XLogP5.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol with MolForge

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Related Compounds

(E)-3-(3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol
CID 22490980
(E)-3-(2,2-dimethyl-4-propan-2-yl-7-propoxychromen-6-yl)-2-fluorobut-2-en-1-ol
CID 22490954
4-[ethyl-(3-hexoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)amino]benzoic acid
CID 67551508
ethyl (E)-3-(4-chloro-3-ethoxy-5,5-dimethyl-8-propan-2-yl-6H-naphthalen-2-yl)-2-fluorobut-2-enoate
CID 86597858
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
1-(8-tert-butyl-3-ethoxy-5,5-dimethyl-6H-naphthalen-2-yl)-2-fluoropropan-1-one
CID 87981246
(E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal
CID 12020737
(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)boronic acid
CID 22345469
(Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile
CID 10149664
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
3,3-dimethyl-5,6-dipropoxy-2H-inden-1-one
CID 79838210

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol?
The IUPAC name of (E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol (CID 22491054) is (E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol.
What is the SMILES notation for (E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol?
The canonical SMILES for (E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol is CCCOc1cc2c(cc1/C(C)=C(/F)CO)C(C(C)C)=CCC2(C)C.
What is the InChIKey of (E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol?
The InChIKey is XDRMKBJKXPDDOJ-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H31FO2/c1-7-10-25-21-12-19-18(11-17(21)15(4)20(23)13-24)16(14(2)3)8-9-22(19,5)6/h8,11-12,14,24H,7,9-10,13H2,1-6H3/b20-15+.
What are the key properties of (E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol?
(E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol has a molecular weight of 346.49 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5,5-dimethyl-8-propan-2-yl-3-propoxy-6H-naphthalen-2-yl)-2-fluorobut-2-en-1-ol is sourced from PubChem (CID 22491054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).