(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate

C18H11ClF5NO4 — CID 91727764

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H11ClF5NO4/c1-28-11-3-2-8(19)6-10(11)25-12(26)4-5-13(27)29-7-9-14(20)16(22)18(24)17(23)15(9)21/h2-6H,7H2,1H3,(H,25,26)/b5-4+
InChIKeyVTZGYPOXVRDXHN-SNAWJCMRSA-N
MW435.73 g/mol
LogP4.28
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate

(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate (PubChem CID 91727764) has the molecular formula C18H11ClF5NO4 and a molecular weight of 435.73 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
PubChem CID91727764
Molecular FormulaC18H11ClF5NO4
Molecular Weight435.73 g/mol
Exact Mass435.03
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H11ClF5NO4/c1-28-11-3-2-8(19)6-10(11)25-12(26)4-5-13(27)29-7-9-14(20)16(22)18(24)17(23)15(9)21/h2-6H,7H2,1H3,(H,25,26)/b5-4+
InChIKeyVTZGYPOXVRDXHN-SNAWJCMRSA-N
XLogP4.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.73
LogP ≤ 54.28
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
CID 91737471
(4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
CID 91737464
methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate
CID 6241799
(E)-N-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 6017178
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
(4-fluorophenyl)methyl N-(5-chloro-2-methoxyphenyl)carbamate
CID 4643203
(E)-N-(5-chloro-2-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 8763385
(E)-N-(5-chloro-2-methoxyphenyl)-3-phenylsulfanylprop-2-enamide
CID 9073408
(E)-N-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 8763498
methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 40627752
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
N-(5-chloro-2-methoxyphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1421848

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate (CID 91727764) is (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate is COc1ccc(Cl)cc1NC(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
The InChIKey is VTZGYPOXVRDXHN-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H11ClF5NO4/c1-28-11-3-2-8(19)6-10(11)25-12(26)4-5-13(27)29-7-9-14(20)16(22)18(24)17(23)15(9)21/h2-6H,7H2,1H3,(H,25,26)/b5-4+.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate has a molecular weight of 435.73 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 91727764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).