2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H32F2O2 — CID 139868125

IUPAC2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCOc1ccc(-c2ccc(C3CCC4CC(OCC)CCC4C3)c(F)c2F)cc1
InChIInChI=1S/C27H32F2O2/c1-3-15-31-22-10-7-18(8-11-22)24-13-14-25(27(29)26(24)28)21-6-5-20-17-23(30-4-2)12-9-19(20)16-21/h3,7-8,10-11,13-14,19-21,23H,1,4-6,9,12,15-17H2,2H3
InChIKeyMKTQHPOUAKXJIE-UHFFFAOYSA-N
MW426.55 g/mol
LogP7.29
Rot. Bonds7

About 2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868125) has the molecular formula C27H32F2O2 and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139868125
Molecular FormulaC27H32F2O2
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESC=CCOc1ccc(-c2ccc(C3CCC4CC(OCC)CCC4C3)c(F)c2F)cc1
InChIInChI=1S/C27H32F2O2/c1-3-15-31-22-10-7-18(8-11-22)24-13-14-25(27(29)26(24)28)21-6-5-20-17-23(30-4-2)12-9-19(20)16-21/h3,7-8,10-11,13-14,19-21,23H,1,4-6,9,12,15-17H2,2H3
InChIKeyMKTQHPOUAKXJIE-UHFFFAOYSA-N
XLogP7.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-6-[4-(2-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867794
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene
CID 89430512
2-[2,3-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868332
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89430914
2-but-3-enyl-6-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868955
2-[2,3-difluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868500
[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-prop-2-enoxybenzoate
CID 89431112
2-[2,3-difluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869461
1-but-3-enoxy-4-[[4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]phenyl]methoxy]-2,3-difluorobenzene
CID 89430565
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868812
2-[4-(4-but-3-enylphenyl)-2,3-difluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868644

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868125) is 2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1ccc(-c2ccc(C3CCC4CC(OCC)CCC4C3)c(F)c2F)cc1.
What is the InChIKey of 2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is MKTQHPOUAKXJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2O2/c1-3-15-31-22-10-7-18(8-11-22)24-13-14-25(27(29)26(24)28)21-6-5-20-17-23(30-4-2)12-9-19(20)16-21/h3,7-8,10-11,13-14,19-21,23H,1,4-6,9,12,15-17H2,2H3.
What are the key properties of 2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 426.55 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(4-prop-2-enoxyphenyl)phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).