(3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

C26H29FO3 — CID 139869555

IUPAC(3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
SMILESC=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(OC)c(F)c4)cc3)CCC2C1
InChIInChI=1S/C26H29FO3/c1-3-17-4-5-22-15-21(11-10-20(22)14-17)18-6-8-19(9-7-18)26(28)30-23-12-13-25(29-2)24(27)16-23/h3,6-9,12-13,16-17,20-22H,1,4-5,10-11,14-15H2,2H3
InChIKeyKYQRTZZPBQROKH-UHFFFAOYSA-N
MW408.51 g/mol
LogP6.54
Rot. Bonds5

About (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate

(3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (PubChem CID 139869555) has the molecular formula C26H29FO3 and a molecular weight of 408.51 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
PubChem CID139869555
Molecular FormulaC26H29FO3
Molecular Weight408.51 g/mol
Exact Mass408.21
IUPAC Name(3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
SMILESC=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(OC)c(F)c4)cc3)CCC2C1
InChIInChI=1S/C26H29FO3/c1-3-17-4-5-22-15-21(11-10-20(22)14-17)18-6-8-19(9-7-18)26(28)30-23-12-13-25(29-2)24(27)16-23/h3,6-9,12-13,16-17,20-22H,1,4-5,10-11,14-15H2,2H3
InChIKeyKYQRTZZPBQROKH-UHFFFAOYSA-N
XLogP6.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 56.54
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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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate (CID 139869555) is (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is C=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(OC)c(F)c4)cc3)CCC2C1.
What is the InChIKey of (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?
The InChIKey is KYQRTZZPBQROKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FO3/c1-3-17-4-5-22-15-21(11-10-20(22)14-17)18-6-8-19(9-7-18)26(28)30-23-12-13-25(29-2)24(27)16-23/h3,6-9,12-13,16-17,20-22H,1,4-5,10-11,14-15H2,2H3.
What are the key properties of (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate?
(3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate has a molecular weight of 408.51 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate is sourced from PubChem (CID 139869555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).