bis(4-chloroanilino) (Z)-but-2-enedioate

C16H12Cl2N2O4 — CID 57485119

IUPACbis(4-chloroanilino) (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)ONc1ccc(Cl)cc1)ONc1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2N2O4/c17-11-1-5-13(6-2-11)19-23-15(21)9-10-16(22)24-20-14-7-3-12(18)4-8-14/h1-10,19-20H/b10-9-
InChIKeyRYNQJWFETCGULE-KTKRTIGZSA-N
MW367.19 g/mol
LogP3.99
Rot. Bonds6

About bis(4-chloroanilino) (Z)-but-2-enedioate

bis(4-chloroanilino) (Z)-but-2-enedioate (PubChem CID 57485119) has the molecular formula C16H12Cl2N2O4 and a molecular weight of 367.19 g/mol. Its IUPAC name is bis(4-chloroanilino) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(4-chloroanilino) (Z)-but-2-enedioate
PubChem CID57485119
Molecular FormulaC16H12Cl2N2O4
Molecular Weight367.19 g/mol
Exact Mass366.02
IUPAC Namebis(4-chloroanilino) (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)ONc1ccc(Cl)cc1)ONc1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2N2O4/c17-11-1-5-13(6-2-11)19-23-15(21)9-10-16(22)24-20-14-7-3-12(18)4-8-14/h1-10,19-20H/b10-9-
InChIKeyRYNQJWFETCGULE-KTKRTIGZSA-N
XLogP3.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-aminoanilino) 4-oxobut-2-enoate
CID 174959305
4-chloro-N-methoxyaniline
CID 10397071
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851828
2,2,3,3-tetrafluoropropyl 4-(4-chloroanilino)-4-oxobut-2-enoate
CID 2837409
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
CID 6439541
bis[(4-chloroanilino)oxy]-oxoazanium
CID 87988113
octyl (E)-4-(4-chloroanilino)-4-oxobut-2-enoate
CID 91713083
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
methyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 11736256
[4-(2,4-dichlorophenoxy)anilino] acetate
CID 154699813

Frequently Asked Questions

What is the IUPAC name of bis(4-chloroanilino) (Z)-but-2-enedioate?
The IUPAC name of bis(4-chloroanilino) (Z)-but-2-enedioate (CID 57485119) is bis(4-chloroanilino) (Z)-but-2-enedioate.
What is the SMILES notation for bis(4-chloroanilino) (Z)-but-2-enedioate?
The canonical SMILES for bis(4-chloroanilino) (Z)-but-2-enedioate is O=C(/C=C\C(=O)ONc1ccc(Cl)cc1)ONc1ccc(Cl)cc1.
What is the InChIKey of bis(4-chloroanilino) (Z)-but-2-enedioate?
The InChIKey is RYNQJWFETCGULE-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H12Cl2N2O4/c17-11-1-5-13(6-2-11)19-23-15(21)9-10-16(22)24-20-14-7-3-12(18)4-8-14/h1-10,19-20H/b10-9-.
What are the key properties of bis(4-chloroanilino) (Z)-but-2-enedioate?
bis(4-chloroanilino) (Z)-but-2-enedioate has a molecular weight of 367.19 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chloroanilino) (Z)-but-2-enedioate is sourced from PubChem (CID 57485119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).