(2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate

C22H19F3O2 — CID 139853883

IUPAC(2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate
SMILESCCCCCc1ccc(OC(=O)c2ccc3cc(F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C22H19F3O2/c1-2-3-4-5-14-6-9-21(20(25)10-14)27-22(26)16-8-7-15-12-18(23)19(24)13-17(15)11-16/h6-13H,2-5H2,1H3
InChIKeyVVGQCJRJRGNRRE-UHFFFAOYSA-N
MW372.39 g/mol
LogP6.21
Rot. Bonds6

About (2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate

(2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate (PubChem CID 139853883) has the molecular formula C22H19F3O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is (2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate
PubChem CID139853883
Molecular FormulaC22H19F3O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name(2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate
SMILESCCCCCc1ccc(OC(=O)c2ccc3cc(F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C22H19F3O2/c1-2-3-4-5-14-6-9-21(20(25)10-14)27-22(26)16-8-7-15-12-18(23)19(24)13-17(15)11-16/h6-13H,2-5H2,1H3
InChIKeyVVGQCJRJRGNRRE-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854655
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid
CID 139666010
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
CID 611612
[3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 102466790
(4-pentylphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-fluorobenzoate
CID 19846851
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate?
The IUPAC name of (2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate (CID 139853883) is (2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate.
What is the SMILES notation for (2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate?
The canonical SMILES for (2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate is CCCCCc1ccc(OC(=O)c2ccc3cc(F)c(F)cc3c2)c(F)c1.
What is the InChIKey of (2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate?
The InChIKey is VVGQCJRJRGNRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O2/c1-2-3-4-5-14-6-9-21(20(25)10-14)27-22(26)16-8-7-15-12-18(23)19(24)13-17(15)11-16/h6-13H,2-5H2,1H3.
What are the key properties of (2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate?
(2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate is sourced from PubChem (CID 139853883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).