[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C18H13ClF2N2O6 — CID 5226366

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(OC(F)F)cc1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H13ClF2N2O6/c19-14-7-4-12(23(26)27)9-15(14)22-16(24)10-28-17(25)8-3-11-1-5-13(6-2-11)29-18(20)21/h1-9,18H,10H2,(H,22,24)
InChIKeyMUZOVERIURIYDC-UHFFFAOYSA-N
MW426.76 g/mol
LogP4.04
Rot. Bonds8

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 5226366) has the molecular formula C18H13ClF2N2O6 and a molecular weight of 426.76 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID5226366
Molecular FormulaC18H13ClF2N2O6
Molecular Weight426.76 g/mol
Exact Mass426.04
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(OC(F)F)cc1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H13ClF2N2O6/c19-14-7-4-12(23(26)27)9-15(14)22-16(24)10-28-17(25)8-3-11-1-5-13(6-2-11)29-18(20)21/h1-9,18H,10H2,(H,22,24)
InChIKeyMUZOVERIURIYDC-UHFFFAOYSA-N
XLogP4.04
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.76
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 46793025
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 3441870
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618562
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2510111
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861070
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27043311
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967640
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2399238
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996846
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861566
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967635

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 5226366) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(COC(=O)C=Cc1ccc(OC(F)F)cc1)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is MUZOVERIURIYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O6/c19-14-7-4-12(23(26)27)9-15(14)22-16(24)10-28-17(25)8-3-11-1-5-13(6-2-11)29-18(20)21/h1-9,18H,10H2,(H,22,24).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 426.76 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 5226366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).