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

C17H13BrClNO4 — CID 91737464

IUPAC(4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C17H13BrClNO4/c1-23-15-7-4-12(19)10-14(15)20-16(21)8-9-17(22)24-13-5-2-11(18)3-6-13/h2-10H,1H3,(H,20,21)/b9-8+
InChIKeyJWRMBCKJMXXMEC-CMDGGOBGSA-N
MW410.65 g/mol
LogP4.21
Rot. Bonds5

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

(4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate (PubChem CID 91737464) has the molecular formula C17H13BrClNO4 and a molecular weight of 410.65 g/mol. Its IUPAC name is (4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name(4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
PubChem CID91737464
Molecular FormulaC17H13BrClNO4
Molecular Weight410.65 g/mol
Exact Mass408.97
IUPAC Name(4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C17H13BrClNO4/c1-23-15-7-4-12(19)10-14(15)20-16(21)8-9-17(22)24-13-5-2-11(18)3-6-13/h2-10H,1H3,(H,20,21)/b9-8+
InChIKeyJWRMBCKJMXXMEC-CMDGGOBGSA-N
XLogP4.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.65
LogP ≤ 54.21
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

(2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
CID 91737471
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
N-(5-bromo-2-methoxyphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 76890359
(4-methoxyphenyl) N-(5-chloro-2-methoxyphenyl)carbamate
CID 3332616
(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
(E)-3-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 26582535
methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate
CID 6241799
(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-(5-chloro-2-methoxyanilino)-2-oxoacetate
CID 2300901

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
The IUPAC name of (4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate (CID 91737464) is (4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate.
What is the SMILES notation for (4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
The canonical SMILES for (4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate is COc1ccc(Cl)cc1NC(=O)/C=C/C(=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
The InChIKey is JWRMBCKJMXXMEC-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13BrClNO4/c1-23-15-7-4-12(19)10-14(15)20-16(21)8-9-17(22)24-13-5-2-11(18)3-6-13/h2-10H,1H3,(H,20,21)/b9-8+.
What are the key properties of (4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate?
(4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate has a molecular weight of 410.65 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 91737464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).