methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate

C11H10ClNO4 — CID 6241799

IUPACmethyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C11H10ClNO4/c1-17-11(16)5-4-10(15)13-8-6-7(12)2-3-9(8)14/h2-6,14H,1H3,(H,13,15)/b5-4+
InChIKeyMKZFFWJQFHWPAQ-SNAWJCMRSA-N
MW255.66 g/mol
LogP1.71
Rot. Bonds3

About methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate

methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate (PubChem CID 6241799) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate
PubChem CID6241799
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Namemethyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C11H10ClNO4/c1-17-11(16)5-4-10(15)13-8-6-7(12)2-3-9(8)14/h2-6,14H,1H3,(H,13,15)/b5-4+
InChIKeyMKZFFWJQFHWPAQ-SNAWJCMRSA-N
XLogP1.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoic acid
CID 18877712
(E)-N-(5-chloro-2-hydroxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 17341208
(2,3,4,5,6-pentafluorophenyl)methyl (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
CID 91727764
methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate
CID 134489407
(4-bromophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
CID 91737464
(2-fluorophenyl) (E)-4-(5-chloro-2-methoxyanilino)-4-oxobut-2-enoate
CID 91737471
(E)-4-(5-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 710513
(E)-N-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 6017178
1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide
CID 57074099
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4942262
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6234864
N-(5-chloro-2-hydroxyphenyl)-2,4,5-trimethoxybenzamide
CID 837991

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate (CID 6241799) is methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)Nc1cc(Cl)ccc1O.
What is the InChIKey of methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate?
The InChIKey is MKZFFWJQFHWPAQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-17-11(16)5-4-10(15)13-8-6-7(12)2-3-9(8)14/h2-6,14H,1H3,(H,13,15)/b5-4+.
What are the key properties of methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate?
methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate has a molecular weight of 255.66 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 6241799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).