ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate

C15H20ClNO3 — CID 62387239

IUPACethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate
SMILESCCOC(=O)C(Nc1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C15H20ClNO3/c1-2-20-15(18)14(11-7-9-19-10-8-11)17-13-5-3-12(16)4-6-13/h3-6,11,14,17H,2,7-10H2,1H3
InChIKeyGRFKQHQPIPKPPT-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.11
Rot. Bonds5

About ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate

ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate (PubChem CID 62387239) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate
PubChem CID62387239
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nameethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate
SMILESCCOC(=O)C(Nc1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C15H20ClNO3/c1-2-20-15(18)14(11-7-9-19-10-8-11)17-13-5-3-12(16)4-6-13/h3-6,11,14,17H,2,7-10H2,1H3
InChIKeyGRFKQHQPIPKPPT-UHFFFAOYSA-N
XLogP3.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate?
The IUPAC name of ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate (CID 62387239) is ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate.
What is the SMILES notation for ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate?
The canonical SMILES for ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate is CCOC(=O)C(Nc1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate?
The InChIKey is GRFKQHQPIPKPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-2-20-15(18)14(11-7-9-19-10-8-11)17-13-5-3-12(16)4-6-13/h3-6,11,14,17H,2,7-10H2,1H3.
What are the key properties of ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate?
ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate has a molecular weight of 297.78 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate is sourced from PubChem (CID 62387239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).