(4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate

C25H25ClF2O2 — CID 139867967

IUPAC(4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate
SMILESC=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(Cl)c(F)c4)cc3F)CCC2C1
InChIInChI=1S/C25H25ClF2O2/c1-2-15-3-4-17-12-18(6-5-16(17)11-15)21-9-7-19(13-23(21)27)25(29)30-20-8-10-22(26)24(28)14-20/h2,7-10,13-18H,1,3-6,11-12H2
InChIKeySTFZHXGJKPIVAT-UHFFFAOYSA-N
MW430.92 g/mol
LogP7.32
Rot. Bonds4

About (4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate

(4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate (PubChem CID 139867967) has the molecular formula C25H25ClF2O2 and a molecular weight of 430.92 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate
PubChem CID139867967
Molecular FormulaC25H25ClF2O2
Molecular Weight430.92 g/mol
Exact Mass430.15
IUPAC Name(4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate
SMILESC=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(Cl)c(F)c4)cc3F)CCC2C1
InChIInChI=1S/C25H25ClF2O2/c1-2-15-3-4-17-12-18(6-5-16(17)11-15)21-9-7-19(13-23(21)27)25(29)30-20-8-10-22(26)24(28)14-20/h2,7-10,13-18H,1,3-6,11-12H2
InChIKeySTFZHXGJKPIVAT-UHFFFAOYSA-N
XLogP7.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.92
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate?
The IUPAC name of (4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate (CID 139867967) is (4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate.
What is the SMILES notation for (4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate?
The canonical SMILES for (4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate is C=CC1CCC2CC(c3ccc(C(=O)Oc4ccc(Cl)c(F)c4)cc3F)CCC2C1.
What is the InChIKey of (4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate?
The InChIKey is STFZHXGJKPIVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2O2/c1-2-15-3-4-17-12-18(6-5-16(17)11-15)21-9-7-19(13-23(21)27)25(29)30-20-8-10-22(26)24(28)14-20/h2,7-10,13-18H,1,3-6,11-12H2.
What are the key properties of (4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate?
(4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate has a molecular weight of 430.92 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl) 4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-fluorobenzoate is sourced from PubChem (CID 139867967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).