[4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate

C15H14Cl4N2O7 — CID 154018576

IUPAC[4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate
SMILESCOc1cc(OC(=O)CNC(=O)C(Cl)Cl)ccc1OC(=O)CNC(=O)C(Cl)Cl
InChIInChI=1S/C15H14Cl4N2O7/c1-26-9-4-7(27-10(22)5-20-14(24)12(16)17)2-3-8(9)28-11(23)6-21-15(25)13(18)19/h2-4,12-13H,5-6H2,1H3,(H,20,24)(H,21,25)
InChIKeyPGEDUHRSBQTMGY-UHFFFAOYSA-N
MW476.10 g/mol
LogP1.35
Rot. Bonds9

About [4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate

[4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate (PubChem CID 154018576) has the molecular formula C15H14Cl4N2O7 and a molecular weight of 476.10 g/mol. Its IUPAC name is [4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate.

Molecular Properties

Compound Name[4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate
PubChem CID154018576
Molecular FormulaC15H14Cl4N2O7
Molecular Weight476.10 g/mol
Exact Mass473.96
IUPAC Name[4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate
SMILESCOc1cc(OC(=O)CNC(=O)C(Cl)Cl)ccc1OC(=O)CNC(=O)C(Cl)Cl
InChIInChI=1S/C15H14Cl4N2O7/c1-26-9-4-7(27-10(22)5-20-14(24)12(16)17)2-3-8(9)28-11(23)6-21-15(25)13(18)19/h2-4,12-13H,5-6H2,1H3,(H,20,24)(H,21,25)
InChIKeyPGEDUHRSBQTMGY-UHFFFAOYSA-N
XLogP1.35
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.10
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate with MolForge

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Related Compounds

(3,4-dimethoxyphenyl) methyl carbonate
CID 175298051
(2,4-dimethoxyphenyl) 3-chloropropanoate
CID 69127526
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
(3,4-dimethoxyphenyl) acetate
CID 593001
4-O-(4-chloro-2-methoxyphenyl) 1-O-(4-chloro-3-methylphenyl) butanedioate
CID 91736040
2,2-dichloro-N-[[(2,2-dichloroacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 5153648
2,2-dichloro-N-[[(2,2-dichloroacetyl)amino]-(4-methoxy-3-propan-2-yloxyphenyl)methyl]acetamide
CID 18890069
(3,4-dimethoxyphenyl) 3-pyrrol-1-ylbutanoate
CID 71987436
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
CID 70293212
(2-methoxy-4-methoxycarbonyloxyphenyl) methanesulfonate
CID 88541783
2-chloro-2-(2,5-dimethoxyphenyl)-N-ethylacetamide
CID 62226434
(4-iodo-2-methoxyphenyl) propanoate
CID 129282160

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate?
The IUPAC name of [4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate (CID 154018576) is [4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate.
What is the SMILES notation for [4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate?
The canonical SMILES for [4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate is COc1cc(OC(=O)CNC(=O)C(Cl)Cl)ccc1OC(=O)CNC(=O)C(Cl)Cl.
What is the InChIKey of [4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate?
The InChIKey is PGEDUHRSBQTMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl4N2O7/c1-26-9-4-7(27-10(22)5-20-14(24)12(16)17)2-3-8(9)28-11(23)6-21-15(25)13(18)19/h2-4,12-13H,5-6H2,1H3,(H,20,24)(H,21,25).
What are the key properties of [4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate?
[4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate has a molecular weight of 476.10 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2,2-dichloroacetyl)amino]acetyl]oxy-3-methoxyphenyl] 2-[(2,2-dichloroacetyl)amino]acetate is sourced from PubChem (CID 154018576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).