2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate

C17H14Cl5NO3 — CID 54337521

IUPAC2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate
SMILESCCN(CCOC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C17H14Cl5NO3/c1-2-23(10-6-4-3-5-7-10)8-9-25-17(24)26-16-14(21)12(19)11(18)13(20)15(16)22/h3-7H,2,8-9H2,1H3
InChIKeyTWOGQLBAAJQEAZ-UHFFFAOYSA-N
MW457.57 g/mol
LogP7.00
Rot. Bonds6

About 2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate

2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate (PubChem CID 54337521) has the molecular formula C17H14Cl5NO3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate.

Molecular Properties

Compound Name2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate
PubChem CID54337521
Molecular FormulaC17H14Cl5NO3
Molecular Weight457.57 g/mol
Exact Mass454.94
IUPAC Name2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate
SMILESCCN(CCOC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C17H14Cl5NO3/c1-2-23(10-6-4-3-5-7-10)8-9-25-17(24)26-16-14(21)12(19)11(18)13(20)15(16)22/h3-7H,2,8-9H2,1H3
InChIKeyTWOGQLBAAJQEAZ-UHFFFAOYSA-N
XLogP7.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate?
The IUPAC name of 2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate (CID 54337521) is 2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate.
What is the SMILES notation for 2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate?
The canonical SMILES for 2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate is CCN(CCOC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1.
What is the InChIKey of 2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate?
The InChIKey is TWOGQLBAAJQEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl5NO3/c1-2-23(10-6-4-3-5-7-10)8-9-25-17(24)26-16-14(21)12(19)11(18)13(20)15(16)22/h3-7H,2,8-9H2,1H3.
What are the key properties of 2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate?
2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate has a molecular weight of 457.57 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethylanilino)ethyl (2,3,4,5,6-pentachlorophenyl) carbonate is sourced from PubChem (CID 54337521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).