(4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate

C20H18F2O2 — CID 139961721

IUPAC(4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate
SMILESCCCC1=CCc2cc(C(=O)Oc3ccc(F)cc3)c(F)cc2C1
InChIInChI=1S/C20H18F2O2/c1-2-3-13-4-5-14-11-18(19(22)12-15(14)10-13)20(23)24-17-8-6-16(21)7-9-17/h4,6-9,11-12H,2-3,5,10H2,1H3
InChIKeyYIFUFTFYFNOKKN-UHFFFAOYSA-N
MW328.36 g/mol
LogP5.01
Rot. Bonds4

About (4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate

(4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate (PubChem CID 139961721) has the molecular formula C20H18F2O2 and a molecular weight of 328.36 g/mol. Its IUPAC name is (4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate
PubChem CID139961721
Molecular FormulaC20H18F2O2
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate
SMILESCCCC1=CCc2cc(C(=O)Oc3ccc(F)cc3)c(F)cc2C1
InChIInChI=1S/C20H18F2O2/c1-2-3-13-4-5-14-11-18(19(22)12-15(14)10-13)20(23)24-17-8-6-16(21)7-9-17/h4,6-9,11-12H,2-3,5,10H2,1H3
InChIKeyYIFUFTFYFNOKKN-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.36
LogP ≤ 55.01
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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Related Compounds

(4-fluorophenyl) 1-fluoro-6-propyl-7,8-dihydronaphthalene-2-carboxylate
CID 139960383
(4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate
CID 118891407
(4-fluorophenyl) 3,4,5-triethoxybenzoate
CID 733867
(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
CID 54542932
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
(4-propylphenyl) 3-fluorobenzoate
CID 19175128
(4-fluorophenyl) 2,4-difluorobenzoate;4-methylcyclohexane-1-carbonyl fluoride;molecular hydrogen
CID 161307729
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
6-(4-ethyl-2,3-difluorophenyl)-7-fluoro-2-hexyl-1,4-dihydronaphthalene
CID 139961545
[4-(5-propyl-2-pyridinyl)phenyl] 2-fluoro-4-propylbenzoate
CID 19859398
2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948981
(4-fluorophenyl) 4-(4-butylcyclohexanecarbonyl)oxy-2-chlorobenzoate
CID 59297245

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate (CID 139961721) is (4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate is CCCC1=CCc2cc(C(=O)Oc3ccc(F)cc3)c(F)cc2C1.
What is the InChIKey of (4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate?
The InChIKey is YIFUFTFYFNOKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O2/c1-2-3-13-4-5-14-11-18(19(22)12-15(14)10-13)20(23)24-17-8-6-16(21)7-9-17/h4,6-9,11-12H,2-3,5,10H2,1H3.
What are the key properties of (4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate?
(4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate has a molecular weight of 328.36 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 139961721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).