(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate

C22H20F2O2 — CID 139854304

IUPAC(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc3c(F)c(F)ccc3c2)cc1
InChIInChI=1S/C22H20F2O2/c1-2-3-4-5-15-6-8-16(9-7-15)22(25)26-18-11-12-19-17(14-18)10-13-20(23)21(19)24/h6-14H,2-5H2,1H3
InChIKeyMAMWSTVAQFCYGO-UHFFFAOYSA-N
MW354.40 g/mol
LogP6.07
Rot. Bonds6

About (5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate

(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate (PubChem CID 139854304) has the molecular formula C22H20F2O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is (5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate.

Molecular Properties

Compound Name(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
PubChem CID139854304
Molecular FormulaC22H20F2O2
Molecular Weight354.40 g/mol
Exact Mass354.14
IUPAC Name(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc3c(F)c(F)ccc3c2)cc1
InChIInChI=1S/C22H20F2O2/c1-2-3-4-5-15-6-8-16(9-7-15)22(25)26-18-11-12-19-17(14-18)10-13-20(23)21(19)24/h6-14H,2-5H2,1H3
InChIKeyMAMWSTVAQFCYGO-UHFFFAOYSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.40
LogP ≤ 56.07
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

[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate
CID 139856181
naphthalen-2-yl 4-butylbenzoate
CID 532284
(5-fluoronaphthalen-2-yl) 4-propylbenzoate
CID 139854658
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
CID 139856461
(2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854655
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
CID 611612
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
1,2-difluoro-6-(4-hexylphenyl)naphthalene
CID 139846673
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034

Frequently Asked Questions

What is the IUPAC name of (5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate?
The IUPAC name of (5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate (CID 139854304) is (5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate.
What is the SMILES notation for (5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate?
The canonical SMILES for (5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc3c(F)c(F)ccc3c2)cc1.
What is the InChIKey of (5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate?
The InChIKey is MAMWSTVAQFCYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2O2/c1-2-3-4-5-15-6-8-16(9-7-15)22(25)26-18-11-12-19-17(14-18)10-13-20(23)21(19)24/h6-14H,2-5H2,1H3.
What are the key properties of (5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate?
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate has a molecular weight of 354.40 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate is sourced from PubChem (CID 139854304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).