(2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate

C29H32F2O3 — CID 139866821

IUPAC(2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
SMILESC=CCOc1ccc(OC(=O)c2ccc(C3CCC4CC(/C=C/C)CCC4C3)cc2F)c(F)c1
InChIInChI=1S/C29H32F2O3/c1-3-5-19-6-7-21-16-22(9-8-20(21)15-19)23-10-12-25(26(30)17-23)29(32)34-28-13-11-24(18-27(28)31)33-14-4-2/h3-5,10-13,17-22H,2,6-9,14-16H2,1H3/b5-3+
InChIKeyLAUCQZNYILEQHN-HWKANZROSA-N
MW466.57 g/mol
LogP7.62
Rot. Bonds7

About (2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate

(2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (PubChem CID 139866821) has the molecular formula C29H32F2O3 and a molecular weight of 466.57 g/mol. Its IUPAC name is (2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.

Molecular Properties

Compound Name(2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
PubChem CID139866821
Molecular FormulaC29H32F2O3
Molecular Weight466.57 g/mol
Exact Mass466.23
IUPAC Name(2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
SMILESC=CCOc1ccc(OC(=O)c2ccc(C3CCC4CC(/C=C/C)CCC4C3)cc2F)c(F)c1
InChIInChI=1S/C29H32F2O3/c1-3-5-19-6-7-21-16-22(9-8-20(21)15-19)23-10-12-25(26(30)17-23)29(32)34-28-13-11-24(18-27(28)31)33-14-4-2/h3-5,10-13,17-22H,2,6-9,14-16H2,1H3/b5-3+
InChIKeyLAUCQZNYILEQHN-HWKANZROSA-N
XLogP7.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139870546
2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867180
(3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
CID 139867327
(2,3-difluoro-4-prop-2-enoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
CID 139868943
(2,3-difluoro-4-prop-2-enoxyphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139867909
(3-fluoro-4-methylphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-fluorobenzoate
CID 139867146
[4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139868440
(2-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139866119
2-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867857
(3-fluoro-4-methoxyphenyl) 2,3-difluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139868668
2-[4-[2-[4-[(E)-but-2-enoxy]-2-fluorophenyl]ethynyl]-3-fluorophenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868805
2-(4-prop-2-enoxyphenyl)-6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868787

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
The IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate (CID 139866821) is (2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate.
What is the SMILES notation for (2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
The canonical SMILES for (2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is C=CCOc1ccc(OC(=O)c2ccc(C3CCC4CC(/C=C/C)CCC4C3)cc2F)c(F)c1.
What is the InChIKey of (2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
The InChIKey is LAUCQZNYILEQHN-HWKANZROSA-N. The full InChI is InChI=1S/C29H32F2O3/c1-3-5-19-6-7-21-16-22(9-8-20(21)15-19)23-10-12-25(26(30)17-23)29(32)34-28-13-11-24(18-27(28)31)33-14-4-2/h3-5,10-13,17-22H,2,6-9,14-16H2,1H3/b5-3+.
What are the key properties of (2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate?
(2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate has a molecular weight of 466.57 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate is sourced from PubChem (CID 139866821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).