methyl 8-(4-ethynylanilino)-8-oxooctanoate

C17H21NO3 — CID 156793808

IUPACmethyl 8-(4-ethynylanilino)-8-oxooctanoate
SMILESC#Cc1ccc(NC(=O)CCCCCCC(=O)OC)cc1
InChIInChI=1S/C17H21NO3/c1-3-14-10-12-15(13-11-14)18-16(19)8-6-4-5-7-9-17(20)21-2/h1,10-13H,4-9H2,2H3,(H,18,19)
InChIKeyFDBJKBXMWQTMNE-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.12
Rot. Bonds8

About methyl 8-(4-ethynylanilino)-8-oxooctanoate

methyl 8-(4-ethynylanilino)-8-oxooctanoate (PubChem CID 156793808) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 8-(4-ethynylanilino)-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-(4-ethynylanilino)-8-oxooctanoate
PubChem CID156793808
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 8-(4-ethynylanilino)-8-oxooctanoate
SMILESC#Cc1ccc(NC(=O)CCCCCCC(=O)OC)cc1
InChIInChI=1S/C17H21NO3/c1-3-14-10-12-15(13-11-14)18-16(19)8-6-4-5-7-9-17(20)21-2/h1,10-13H,4-9H2,2H3,(H,18,19)
InChIKeyFDBJKBXMWQTMNE-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate
CID 163595540
11-(4-ethynylphenoxy)-N-(4-sulfanylphenyl)undecanamide
CID 102075476
methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
CID 2741082
N-(4-ethynylphenyl)-4-[2-(2-hydroxyethoxy)ethoxy]butanamide
CID 162035650
methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
CID 102416980
2-bromo-N-(4-ethynylphenyl)acetamide
CID 147225223
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
11-bromo-N-(4-methoxyphenyl)undecanamide
CID 51058288

Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-ethynylanilino)-8-oxooctanoate?
The IUPAC name of methyl 8-(4-ethynylanilino)-8-oxooctanoate (CID 156793808) is methyl 8-(4-ethynylanilino)-8-oxooctanoate.
What is the SMILES notation for methyl 8-(4-ethynylanilino)-8-oxooctanoate?
The canonical SMILES for methyl 8-(4-ethynylanilino)-8-oxooctanoate is C#Cc1ccc(NC(=O)CCCCCCC(=O)OC)cc1.
What is the InChIKey of methyl 8-(4-ethynylanilino)-8-oxooctanoate?
The InChIKey is FDBJKBXMWQTMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-14-10-12-15(13-11-14)18-16(19)8-6-4-5-7-9-17(20)21-2/h1,10-13H,4-9H2,2H3,(H,18,19).
What are the key properties of methyl 8-(4-ethynylanilino)-8-oxooctanoate?
methyl 8-(4-ethynylanilino)-8-oxooctanoate has a molecular weight of 287.36 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-ethynylanilino)-8-oxooctanoate is sourced from PubChem (CID 156793808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).