methyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate

C15H10Cl5NO5 — CID 19465918

IUPACmethyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
InChIInChI=1S/C15H10Cl5NO5/c1-24-8(22)4-21-15(23)7-3-2-6(26-7)5-25-14-12(19)10(17)9(16)11(18)13(14)20/h2-3H,4-5H2,1H3,(H,21,23)
InChIKeyGTTSGOJUIBELFL-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.03
Rot. Bonds6

About methyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate

methyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate (PubChem CID 19465918) has the molecular formula C15H10Cl5NO5 and a molecular weight of 461.51 g/mol. Its IUPAC name is methyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate
PubChem CID19465918
Molecular FormulaC15H10Cl5NO5
Molecular Weight461.51 g/mol
Exact Mass458.90
IUPAC Namemethyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1
InChIInChI=1S/C15H10Cl5NO5/c1-24-8(22)4-21-15(23)7-3-2-6(26-7)5-25-14-12(19)10(17)9(16)11(18)13(14)20/h2-3H,4-5H2,1H3,(H,21,23)
InChIKeyGTTSGOJUIBELFL-UHFFFAOYSA-N
XLogP5.03
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate with MolForge

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Related Compounds

5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-propylfuran-2-carboxamide
CID 19465878
methyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]acetate
CID 19456933
methyl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]acetate
CID 19453002
N-[3-(diethylamino)propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19465978
5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-phenylfuran-2-carboxamide
CID 19465856
5-[(2,3,4,5,6-pentachlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)furan-2-carboxamide
CID 19465854
methyl 2-[[5-[(4-butan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]acetate
CID 19450595
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19288518
N-[4-(diethylamino)phenyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19465788
methyl 2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl]amino]acetate
CID 19456728
5-[(2,3-dichlorophenoxy)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide
CID 95753507
5-[(2-chlorophenoxy)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide
CID 95753482

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate (CID 19465918) is methyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate is COC(=O)CNC(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1.
What is the InChIKey of methyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate?
The InChIKey is GTTSGOJUIBELFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl5NO5/c1-24-8(22)4-21-15(23)7-3-2-6(26-7)5-25-14-12(19)10(17)9(16)11(18)13(14)20/h2-3H,4-5H2,1H3,(H,21,23).
What are the key properties of methyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate?
methyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate has a molecular weight of 461.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]acetate is sourced from PubChem (CID 19465918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).