naphthalen-2-yl 4-butylbenzoate

C21H20O2 — CID 532284

IUPACnaphthalen-2-yl 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H20O2/c1-2-3-6-16-9-11-18(12-10-16)21(22)23-20-14-13-17-7-4-5-8-19(17)15-20/h4-5,7-15H,2-3,6H2,1H3
InChIKeyDIGPSVUCITZYQS-UHFFFAOYSA-N
MW304.39 g/mol
LogP5.40
Rot. Bonds5

About naphthalen-2-yl 4-butylbenzoate

naphthalen-2-yl 4-butylbenzoate (PubChem CID 532284) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is naphthalen-2-yl 4-butylbenzoate.

Molecular Properties

Compound Namenaphthalen-2-yl 4-butylbenzoate
PubChem CID532284
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Namenaphthalen-2-yl 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H20O2/c1-2-3-6-16-9-11-18(12-10-16)21(22)23-20-14-13-17-7-4-5-8-19(17)15-20/h4-5,7-15H,2-3,6H2,1H3
InChIKeyDIGPSVUCITZYQS-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 55.40
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

bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
(3,4-dimethylphenyl) 4-butylbenzoate
CID 91723742
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate
CID 58084959
(3-fluorophenyl) 4-butylbenzoate
CID 91723741
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
naphthalen-2-yl 4-methoxybenzoate
CID 532400
[6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate
CID 59695939
phenyl 4-octadecylbenzoate
CID 23321542
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 4-butylbenzoate?
The IUPAC name of naphthalen-2-yl 4-butylbenzoate (CID 532284) is naphthalen-2-yl 4-butylbenzoate.
What is the SMILES notation for naphthalen-2-yl 4-butylbenzoate?
The canonical SMILES for naphthalen-2-yl 4-butylbenzoate is CCCCc1ccc(C(=O)Oc2ccc3ccccc3c2)cc1.
What is the InChIKey of naphthalen-2-yl 4-butylbenzoate?
The InChIKey is DIGPSVUCITZYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c1-2-3-6-16-9-11-18(12-10-16)21(22)23-20-14-13-17-7-4-5-8-19(17)15-20/h4-5,7-15H,2-3,6H2,1H3.
What are the key properties of naphthalen-2-yl 4-butylbenzoate?
naphthalen-2-yl 4-butylbenzoate has a molecular weight of 304.39 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 4-butylbenzoate is sourced from PubChem (CID 532284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).