ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate

C25H24O5 — CID 139673460

IUPACethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate
SMILESCCOC(=O)CCCc1cc(C(=O)c2ccc(OC(C)=O)cc2)c2cccccc1-2
InChIInChI=1S/C25H24O5/c1-3-29-24(27)11-7-8-19-16-23(22-10-6-4-5-9-21(19)22)25(28)18-12-14-20(15-13-18)30-17(2)26/h4-6,9-10,12-16H,3,7-8,11H2,1-2H3
InChIKeyBGLKDKFPSHEXQU-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.83
Rot. Bonds8

About ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate

ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate (PubChem CID 139673460) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate
PubChem CID139673460
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Nameethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate
SMILESCCOC(=O)CCCc1cc(C(=O)c2ccc(OC(C)=O)cc2)c2cccccc1-2
InChIInChI=1S/C25H24O5/c1-3-29-24(27)11-7-8-19-16-23(22-10-6-4-5-9-21(19)22)25(28)18-12-14-20(15-13-18)30-17(2)26/h4-6,9-10,12-16H,3,7-8,11H2,1-2H3
InChIKeyBGLKDKFPSHEXQU-UHFFFAOYSA-N
XLogP4.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 67832505
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CID 22461645
4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid
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ethyl 5-(2-fluoro-4-phenylphenyl)pentanoate
CID 160730558
ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide
CID 172866097
ethyl 4-[3-(4-methoxybenzoyl)indol-1-yl]butanoate
CID 10959466
ethyl 4-[2-[(dimethylamino)methyl]phenyl]butanoate
CID 159268955
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
ethyl 3-[2-(2-hydroxyphenyl)phenyl]propanoate
CID 67626781
ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate
CID 14844856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate (CID 139673460) is ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate is CCOC(=O)CCCc1cc(C(=O)c2ccc(OC(C)=O)cc2)c2cccccc1-2.
What is the InChIKey of ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate?
The InChIKey is BGLKDKFPSHEXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5/c1-3-29-24(27)11-7-8-19-16-23(22-10-6-4-5-9-21(19)22)25(28)18-12-14-20(15-13-18)30-17(2)26/h4-6,9-10,12-16H,3,7-8,11H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate?
ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate has a molecular weight of 404.46 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-acetyloxybenzoyl)azulen-1-yl]butanoate is sourced from PubChem (CID 139673460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).