(2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate

C17H13ClFNO4 — CID 91737471

IUPAC(2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/C(=O)Oc1ccccc1F
InChIInChI=1S/C17H13ClFNO4/c1-23-15-7-6-11(18)10-13(15)20-16(21)8-9-17(22)24-14-5-3-2-4-12(14)19/h2-10H,1H3,(H,20,21)/b9-8+
InChIKeyJORCQXPVUNPIJB-CMDGGOBGSA-N
MW349.75 g/mol
LogP3.59
Rot. Bonds5

About (2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate

(2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate (PubChem CID 91737471) has the molecular formula C17H13ClFNO4 and a molecular weight of 349.75 g/mol. Its IUPAC name is (2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name(2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
PubChem CID91737471
Molecular FormulaC17H13ClFNO4
Molecular Weight349.75 g/mol
Exact Mass349.05
IUPAC Name(2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/C(=O)Oc1ccccc1F
InChIInChI=1S/C17H13ClFNO4/c1-23-15-7-6-11(18)10-13(15)20-16(21)8-9-17(22)24-14-5-3-2-4-12(14)19/h2-10H,1H3,(H,20,21)/b9-8+
InChIKeyJORCQXPVUNPIJB-CMDGGOBGSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
CID 91737464
(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
CID 91727764
(E)-N-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 6017178
N-(5-chloro-2-methoxyphenyl)-2-(2-fluorophenoxy)acetamide
CID 2326605
(E)-N-(5-chloro-2-methoxyphenyl)-3-phenylsulfanylprop-2-enamide
CID 9073408
N-(5-chloro-2-methoxyphenyl)-2-(2-fluorophenoxy)propanamide
CID 3318555
methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 851837
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
(E)-N-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 8763498
N-(5-chloro-2-methoxyphenyl)-N'-(2,6-difluorophenyl)oxamide
CID 108502213
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate
CID 6241799

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
The IUPAC name of (2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate (CID 91737471) is (2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate.
What is the SMILES notation for (2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
The canonical SMILES for (2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate is COc1ccc(Cl)cc1NC(=O)/C=C/C(=O)Oc1ccccc1F.
What is the InChIKey of (2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
The InChIKey is JORCQXPVUNPIJB-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13ClFNO4/c1-23-15-7-6-11(18)10-13(15)20-16(21)8-9-17(22)24-14-5-3-2-4-12(14)19/h2-10H,1H3,(H,20,21)/b9-8+.
What are the key properties of (2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
(2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate has a molecular weight of 349.75 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 91737471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).