ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate

C22H17Cl2N3O5 — CID 70545220

IUPACethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate
SMILESCCOC(=NC(=O)Nc1ccc(Oc2ccccc2[N+](=O)[O-])cc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H17Cl2N3O5/c1-2-31-21(20-16(23)6-5-7-17(20)24)26-22(28)25-14-10-12-15(13-11-14)32-19-9-4-3-8-18(19)27(29)30/h3-13H,2H2,1H3,(H,25,28)
InChIKeyDPXJJNUJIBIDQN-UHFFFAOYSA-N
MW474.30 g/mol
LogP6.71
Rot. Bonds6

About ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate

ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate (PubChem CID 70545220) has the molecular formula C22H17Cl2N3O5 and a molecular weight of 474.30 g/mol. Its IUPAC name is ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate.

Molecular Properties

Compound Nameethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate
PubChem CID70545220
Molecular FormulaC22H17Cl2N3O5
Molecular Weight474.30 g/mol
Exact Mass473.05
IUPAC Nameethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate
SMILESCCOC(=NC(=O)Nc1ccc(Oc2ccccc2[N+](=O)[O-])cc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H17Cl2N3O5/c1-2-31-21(20-16(23)6-5-7-17(20)24)26-22(28)25-14-10-12-15(13-11-14)32-19-9-4-3-8-18(19)27(29)30/h3-13H,2H2,1H3,(H,25,28)
InChIKeyDPXJJNUJIBIDQN-UHFFFAOYSA-N
XLogP6.71
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.30
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-chloro-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate
CID 70544484
ethyl (1Z)-N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
CID 20520294
ethyl N-[[3-chloro-4-(3-chloro-4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
CID 70542751
2-methyl-N-[4-(2-nitrophenoxy)phenyl]propanamide
CID 133348005
N-[4-(2-nitrophenoxy)phenyl]benzamide
CID 9110945
1-(4-methylphenoxy)-2-nitrobenzene
CID 3377310
N-(4-ethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 717206
ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
1-(2-nitro-6-phenoxyphenyl)propan-1-one
CID 174888604
ethyl 4-chloro-1-methyl-6-(2-nitrophenoxy)indole-2-carboxylate
CID 21194137
propan-2-yl N-[[3-chloro-4-(4-nitrophenoxy)phenyl]carbamoyl]-2-fluorobenzenecarboximidate
CID 70542856

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate?
The IUPAC name of ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate (CID 70545220) is ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate.
What is the SMILES notation for ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate?
The canonical SMILES for ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate is CCOC(=NC(=O)Nc1ccc(Oc2ccccc2[N+](=O)[O-])cc1)c1c(Cl)cccc1Cl.
What is the InChIKey of ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate?
The InChIKey is DPXJJNUJIBIDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O5/c1-2-31-21(20-16(23)6-5-7-17(20)24)26-22(28)25-14-10-12-15(13-11-14)32-19-9-4-3-8-18(19)27(29)30/h3-13H,2H2,1H3,(H,25,28).
What are the key properties of ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate?
ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate has a molecular weight of 474.30 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dichloro-N-[[4-(2-nitrophenoxy)phenyl]carbamoyl]benzenecarboximidate is sourced from PubChem (CID 70545220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).