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

C14H13Cl2NO5 — CID 2587800

IUPAC[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2NO5/c15-10-2-1-9(11(16)5-10)6-17-13(18)8-22-14(19)12-7-20-3-4-21-12/h1-2,5,7H,3-4,6,8H2,(H,17,18)
InChIKeyZYXBZFWTZPZNFA-UHFFFAOYSA-N
MW346.17 g/mol
LogP2.04
Rot. Bonds5

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

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2587800) has the molecular formula C14H13Cl2NO5 and a molecular weight of 346.17 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2587800
Molecular FormulaC14H13Cl2NO5
Molecular Weight346.17 g/mol
Exact Mass345.02
IUPAC Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2NO5/c15-10-2-1-9(11(16)5-10)6-17-13(18)8-22-14(19)12-7-20-3-4-21-12/h1-2,5,7H,3-4,6,8H2,(H,17,18)
InChIKeyZYXBZFWTZPZNFA-UHFFFAOYSA-N
XLogP2.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 16270973
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CID 2376804
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CID 2415668
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CID 2510934
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CID 2495125
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CID 30860243
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Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2587800) is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is ZYXBZFWTZPZNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO5/c15-10-2-1-9(11(16)5-10)6-17-13(18)8-22-14(19)12-7-20-3-4-21-12/h1-2,5,7H,3-4,6,8H2,(H,17,18).
What are the key properties of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 346.17 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2587800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).