4-naphthalen-1-ylbutanoyl 4-phenylbutanoate

C24H24O3 — CID 138543453

IUPAC4-naphthalen-1-ylbutanoyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OC(=O)CCCc1cccc2ccccc12
InChIInChI=1S/C24H24O3/c25-23(17-6-11-19-9-2-1-3-10-19)27-24(26)18-8-15-21-14-7-13-20-12-4-5-16-22(20)21/h1-5,7,9-10,12-14,16H,6,8,11,15,17-18H2
InChIKeyIFYBVORCIPWZGX-UHFFFAOYSA-N
MW360.45 g/mol
LogP5.26
Rot. Bonds8

About 4-naphthalen-1-ylbutanoyl 4-phenylbutanoate

4-naphthalen-1-ylbutanoyl 4-phenylbutanoate (PubChem CID 138543453) has the molecular formula C24H24O3 and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-naphthalen-1-ylbutanoyl 4-phenylbutanoate.

Molecular Properties

Compound Name4-naphthalen-1-ylbutanoyl 4-phenylbutanoate
PubChem CID138543453
Molecular FormulaC24H24O3
Molecular Weight360.45 g/mol
Exact Mass360.17
IUPAC Name4-naphthalen-1-ylbutanoyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OC(=O)CCCc1cccc2ccccc12
InChIInChI=1S/C24H24O3/c25-23(17-6-11-19-9-2-1-3-10-19)27-24(26)18-8-15-21-14-7-13-20-12-4-5-16-22(20)21/h1-5,7,9-10,12-14,16H,6,8,11,15,17-18H2
InChIKeyIFYBVORCIPWZGX-UHFFFAOYSA-N
XLogP5.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate
CID 138543173
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
1-(4-methylpent-4-enyl)naphthalene
CID 146002701
2-naphthalen-1-yl-N-(3-phenylpropyl)acetamide
CID 4807047
2-(naphthalen-1-ylmethyl)-5-phenylpentanoic acid
CID 14600094
acetyl 5-phenylpentanoate
CID 173141097
[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate
CID 3700109
benzyl 4-phenylbutanoate
CID 11961623
3-naphthalen-1-ylpropyl carbamate
CID 175301350
3-naphthalen-1-ylpropan-1-ol
CID 14711518
5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine)
CID 23291525
propanoyl 3-phenylpropanoate
CID 19437711

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-ylbutanoyl 4-phenylbutanoate?
The IUPAC name of 4-naphthalen-1-ylbutanoyl 4-phenylbutanoate (CID 138543453) is 4-naphthalen-1-ylbutanoyl 4-phenylbutanoate.
What is the SMILES notation for 4-naphthalen-1-ylbutanoyl 4-phenylbutanoate?
The canonical SMILES for 4-naphthalen-1-ylbutanoyl 4-phenylbutanoate is O=C(CCCc1ccccc1)OC(=O)CCCc1cccc2ccccc12.
What is the InChIKey of 4-naphthalen-1-ylbutanoyl 4-phenylbutanoate?
The InChIKey is IFYBVORCIPWZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O3/c25-23(17-6-11-19-9-2-1-3-10-19)27-24(26)18-8-15-21-14-7-13-20-12-4-5-16-22(20)21/h1-5,7,9-10,12-14,16H,6,8,11,15,17-18H2.
What are the key properties of 4-naphthalen-1-ylbutanoyl 4-phenylbutanoate?
4-naphthalen-1-ylbutanoyl 4-phenylbutanoate has a molecular weight of 360.45 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-ylbutanoyl 4-phenylbutanoate is sourced from PubChem (CID 138543453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).