[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C14H14ClNO5 — CID 2092446

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO5/c15-11-3-1-10(2-4-11)7-16-13(17)9-21-14(18)12-8-19-5-6-20-12/h1-4,8H,5-7,9H2,(H,16,17)
InChIKeyKANWESBBZBNHSH-UHFFFAOYSA-N
MW311.72 g/mol
LogP1.39
Rot. Bonds5

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2092446) has the molecular formula C14H14ClNO5 and a molecular weight of 311.72 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2092446
Molecular FormulaC14H14ClNO5
Molecular Weight311.72 g/mol
Exact Mass311.06
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO5/c15-11-3-1-10(2-4-11)7-16-13(17)9-21-14(18)12-8-19-5-6-20-12/h1-4,8H,5-7,9H2,(H,16,17)
InChIKeyKANWESBBZBNHSH-UHFFFAOYSA-N
XLogP1.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorobenzyl)amino]-2-oxoethyl (2E)-3-phenylprop-2-enoate
CID 2342864
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2430332
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2437610
[2-oxo-2-(1-phenylethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6284304
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] butanoate
CID 2371650
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2587751
[2-(benzylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2074732
[1-[1-(2,4-Dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 16270973
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2376804
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516150
[2-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2587800
Ethyl [(4-chlorobenzyl)amino](oxo)acetate
CID 244924

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2092446) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is KANWESBBZBNHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO5/c15-11-3-1-10(2-4-11)7-16-13(17)9-21-14(18)12-8-19-5-6-20-12/h1-4,8H,5-7,9H2,(H,16,17).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 311.72 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2092446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).