ethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate

C16H13Cl2NO4 — CID 102305407

IUPACethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(N=C2C=CC(=O)C=C2)cc1Cl
InChIInChI=1S/C16H13Cl2NO4/c1-2-22-15(21)9-23-16-13(17)7-11(8-14(16)18)19-10-3-5-12(20)6-4-10/h3-8H,2,9H2,1H3
InChIKeyBJJRHAUBHDYQPN-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.70
Rot. Bonds5

About ethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate

ethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate (PubChem CID 102305407) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is ethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate
PubChem CID102305407
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Nameethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(N=C2C=CC(=O)C=C2)cc1Cl
InChIInChI=1S/C16H13Cl2NO4/c1-2-22-15(21)9-23-16-13(17)7-11(8-14(16)18)19-10-3-5-12(20)6-4-10/h3-8H,2,9H2,1H3
InChIKeyBJJRHAUBHDYQPN-UHFFFAOYSA-N
XLogP3.70
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate (CID 102305407) is ethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(N=C2C=CC(=O)C=C2)cc1Cl.
What is the InChIKey of ethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate?
The InChIKey is BJJRHAUBHDYQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c1-2-22-15(21)9-23-16-13(17)7-11(8-14(16)18)19-10-3-5-12(20)6-4-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate?
ethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate has a molecular weight of 354.19 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dichloro-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenoxy]acetate is sourced from PubChem (CID 102305407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).