heptyl 2-(3-chloroanilino)-2-oxoacetate

C15H20ClNO3 — CID 6420863

IUPACheptyl 2-(3-chloroanilino)-2-oxoacetate
SMILESCCCCCCCOC(=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-2-3-4-5-6-10-20-15(19)14(18)17-13-9-7-8-12(16)11-13/h7-9,11H,2-6,10H2,1H3,(H,17,18)
InChIKeyCTZMNHQLMNDGTK-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.79
Rot. Bonds7

About heptyl 2-(3-chloroanilino)-2-oxoacetate

heptyl 2-(3-chloroanilino)-2-oxoacetate (PubChem CID 6420863) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is heptyl 2-(3-chloroanilino)-2-oxoacetate.

Molecular Properties

Compound Nameheptyl 2-(3-chloroanilino)-2-oxoacetate
PubChem CID6420863
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nameheptyl 2-(3-chloroanilino)-2-oxoacetate
SMILESCCCCCCCOC(=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-2-3-4-5-6-10-20-15(19)14(18)17-13-9-7-8-12(16)11-13/h7-9,11H,2-6,10H2,1H3,(H,17,18)
InChIKeyCTZMNHQLMNDGTK-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(3-chloroanilino)-2-oxoacetate
CID 6424255
octyl 2-(3-chloroanilino)acetate
CID 63541877
tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 6423294
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate
CID 71411690
heptyl 2-(2-chloroanilino)-2-oxoacetate
CID 6420862
butyl 4-(3-chloroanilino)-4-oxobutanoate
CID 11087295
3,5-dichloro-N-(3-chlorophenyl)-4-heptoxybenzamide
CID 18848533
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
octyl 3-chlorobenzoate
CID 527808
2-(3-chloroanilino)-N-(3-heptoxyphenyl)acetamide
CID 54809292
N-(3-chlorophenyl)-2-(hexadecylamino)acetamide
CID 54809142

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(3-chloroanilino)-2-oxoacetate?
The IUPAC name of heptyl 2-(3-chloroanilino)-2-oxoacetate (CID 6420863) is heptyl 2-(3-chloroanilino)-2-oxoacetate.
What is the SMILES notation for heptyl 2-(3-chloroanilino)-2-oxoacetate?
The canonical SMILES for heptyl 2-(3-chloroanilino)-2-oxoacetate is CCCCCCCOC(=O)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of heptyl 2-(3-chloroanilino)-2-oxoacetate?
The InChIKey is CTZMNHQLMNDGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-2-3-4-5-6-10-20-15(19)14(18)17-13-9-7-8-12(16)11-13/h7-9,11H,2-6,10H2,1H3,(H,17,18).
What are the key properties of heptyl 2-(3-chloroanilino)-2-oxoacetate?
heptyl 2-(3-chloroanilino)-2-oxoacetate has a molecular weight of 297.78 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(3-chloroanilino)-2-oxoacetate is sourced from PubChem (CID 6420863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).