(5-fluoronaphthalen-2-yl) 4-propylbenzoate

C20H17FO2 — CID 139854658

IUPAC(5-fluoronaphthalen-2-yl) 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc3c(F)cccc3c2)cc1
InChIInChI=1S/C20H17FO2/c1-2-4-14-7-9-15(10-8-14)20(22)23-17-11-12-18-16(13-17)5-3-6-19(18)21/h3,5-13H,2,4H2,1H3
InChIKeyGTGZTLSLSKTPQM-UHFFFAOYSA-N
MW308.35 g/mol
LogP5.15
Rot. Bonds4

About (5-fluoronaphthalen-2-yl) 4-propylbenzoate

(5-fluoronaphthalen-2-yl) 4-propylbenzoate (PubChem CID 139854658) has the molecular formula C20H17FO2 and a molecular weight of 308.35 g/mol. Its IUPAC name is (5-fluoronaphthalen-2-yl) 4-propylbenzoate.

Molecular Properties

Compound Name(5-fluoronaphthalen-2-yl) 4-propylbenzoate
PubChem CID139854658
Molecular FormulaC20H17FO2
Molecular Weight308.35 g/mol
Exact Mass308.12
IUPAC Name(5-fluoronaphthalen-2-yl) 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc3c(F)cccc3c2)cc1
InChIInChI=1S/C20H17FO2/c1-2-4-14-7-9-15(10-8-14)20(22)23-17-11-12-18-16(13-17)5-3-6-19(18)21/h3,5-13H,2,4H2,1H3
InChIKeyGTGZTLSLSKTPQM-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.35
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
CID 173376214
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
(5-fluoronaphthalen-2-yl) 4-(4-propylcyclohexyl)benzoate
CID 139854243
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
CID 139856461
naphthalen-2-yl 4-butylbenzoate
CID 532284
(4-propylphenyl) 3-fluorobenzoate
CID 19175128
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate
CID 139856181
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
(3-fluorophenyl) 4-butylbenzoate
CID 91723741
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247

Frequently Asked Questions

What is the IUPAC name of (5-fluoronaphthalen-2-yl) 4-propylbenzoate?
The IUPAC name of (5-fluoronaphthalen-2-yl) 4-propylbenzoate (CID 139854658) is (5-fluoronaphthalen-2-yl) 4-propylbenzoate.
What is the SMILES notation for (5-fluoronaphthalen-2-yl) 4-propylbenzoate?
The canonical SMILES for (5-fluoronaphthalen-2-yl) 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc3c(F)cccc3c2)cc1.
What is the InChIKey of (5-fluoronaphthalen-2-yl) 4-propylbenzoate?
The InChIKey is GTGZTLSLSKTPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO2/c1-2-4-14-7-9-15(10-8-14)20(22)23-17-11-12-18-16(13-17)5-3-6-19(18)21/h3,5-13H,2,4H2,1H3.
What are the key properties of (5-fluoronaphthalen-2-yl) 4-propylbenzoate?
(5-fluoronaphthalen-2-yl) 4-propylbenzoate has a molecular weight of 308.35 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoronaphthalen-2-yl) 4-propylbenzoate is sourced from PubChem (CID 139854658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).