ethyl 5-(4-cyanobutyl)-2-methoxybenzoate

C15H19NO3 — CID 10967274

IUPACethyl 5-(4-cyanobutyl)-2-methoxybenzoate
SMILESCCOC(=O)c1cc(CCCCC#N)ccc1OC
InChIInChI=1S/C15H19NO3/c1-3-19-15(17)13-11-12(7-5-4-6-10-16)8-9-14(13)18-2/h8-9,11H,3-7H2,1-2H3
InChIKeyDFUGPJHWASHIPK-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.11
Rot. Bonds7

About ethyl 5-(4-cyanobutyl)-2-methoxybenzoate

ethyl 5-(4-cyanobutyl)-2-methoxybenzoate (PubChem CID 10967274) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 5-(4-cyanobutyl)-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 5-(4-cyanobutyl)-2-methoxybenzoate
PubChem CID10967274
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl 5-(4-cyanobutyl)-2-methoxybenzoate
SMILESCCOC(=O)c1cc(CCCCC#N)ccc1OC
InChIInChI=1S/C15H19NO3/c1-3-19-15(17)13-11-12(7-5-4-6-10-16)8-9-14(13)18-2/h8-9,11H,3-7H2,1-2H3
InChIKeyDFUGPJHWASHIPK-UHFFFAOYSA-N
XLogP3.11
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(hydroxymethyl)-2-methoxybenzoate
CID 131750236
5-(4-methoxy-3-methylphenyl)pentanenitrile
CID 96657164
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
CID 134648738
ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
CID 134644382
ethyl 5-amino-2-methoxybenzoate
CID 22180184
N-[5-(3-cyanopropyl)-2-methoxyphenyl]acetamide
CID 96660405
ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
CID 134641844
ethyl 5-acetyl-2-methoxybenzoate
CID 97035919
4-(4-hydroxy-3-methoxyphenyl)butanenitrile
CID 53434569
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-cyanobutyl)-2-methoxybenzoate?
The IUPAC name of ethyl 5-(4-cyanobutyl)-2-methoxybenzoate (CID 10967274) is ethyl 5-(4-cyanobutyl)-2-methoxybenzoate.
What is the SMILES notation for ethyl 5-(4-cyanobutyl)-2-methoxybenzoate?
The canonical SMILES for ethyl 5-(4-cyanobutyl)-2-methoxybenzoate is CCOC(=O)c1cc(CCCCC#N)ccc1OC.
What is the InChIKey of ethyl 5-(4-cyanobutyl)-2-methoxybenzoate?
The InChIKey is DFUGPJHWASHIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-19-15(17)13-11-12(7-5-4-6-10-16)8-9-14(13)18-2/h8-9,11H,3-7H2,1-2H3.
What are the key properties of ethyl 5-(4-cyanobutyl)-2-methoxybenzoate?
ethyl 5-(4-cyanobutyl)-2-methoxybenzoate has a molecular weight of 261.32 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-cyanobutyl)-2-methoxybenzoate is sourced from PubChem (CID 10967274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).