[6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate

C31H28O3 — CID 59695939

IUPAC[6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate
SMILESC=CC(=O)Cc1ccc2cc(OC(=O)c3ccc(-c4ccc(CCCC)cc4)cc3)ccc2c1
InChIInChI=1S/C31H28O3/c1-3-5-6-22-7-10-24(11-8-22)25-13-15-26(16-14-25)31(33)34-30-18-17-27-19-23(20-29(32)4-2)9-12-28(27)21-30/h4,7-19,21H,2-3,5-6,20H2,1H3
InChIKeyUYKQNBCQROIGRG-UHFFFAOYSA-N
MW448.56 g/mol
LogP7.37
Rot. Bonds9

About [6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate

[6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate (PubChem CID 59695939) has the molecular formula C31H28O3 and a molecular weight of 448.56 g/mol. Its IUPAC name is [6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate.

Molecular Properties

Compound Name[6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate
PubChem CID59695939
Molecular FormulaC31H28O3
Molecular Weight448.56 g/mol
Exact Mass448.20
IUPAC Name[6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate
SMILESC=CC(=O)Cc1ccc2cc(OC(=O)c3ccc(-c4ccc(CCCC)cc4)cc3)ccc2c1
InChIInChI=1S/C31H28O3/c1-3-5-6-22-7-10-24(11-8-22)25-13-15-26(16-14-25)31(33)34-30-18-17-27-19-23(20-29(32)4-2)9-12-28(27)21-30/h4,7-19,21H,2-3,5-6,20H2,1H3
InChIKeyUYKQNBCQROIGRG-UHFFFAOYSA-N
XLogP7.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl 4-butylbenzoate
CID 532284
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate
CID 58084959
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(3,4-dimethylphenyl) 4-butylbenzoate
CID 91723742
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
(4-butylphenyl) prop-2-enoate
CID 23635599
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890

Frequently Asked Questions

What is the IUPAC name of [6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate?
The IUPAC name of [6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate (CID 59695939) is [6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate.
What is the SMILES notation for [6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate?
The canonical SMILES for [6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate is C=CC(=O)Cc1ccc2cc(OC(=O)c3ccc(-c4ccc(CCCC)cc4)cc3)ccc2c1.
What is the InChIKey of [6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate?
The InChIKey is UYKQNBCQROIGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O3/c1-3-5-6-22-7-10-24(11-8-22)25-13-15-26(16-14-25)31(33)34-30-18-17-27-19-23(20-29(32)4-2)9-12-28(27)21-30/h4,7-19,21H,2-3,5-6,20H2,1H3.
What are the key properties of [6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate?
[6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate has a molecular weight of 448.56 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-oxobut-3-enyl)naphthalen-2-yl] 4-(4-butylphenyl)benzoate is sourced from PubChem (CID 59695939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).