4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid

C18H15Cl2NO4 — CID 67879457

IUPAC4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)C=CC(=O)O)c1ccc(Cl)cc1Cc1cccc(O)c1Cl
InChIInChI=1S/C18H15Cl2NO4/c1-21(16(23)7-8-17(24)25)14-6-5-13(19)10-12(14)9-11-3-2-4-15(22)18(11)20/h2-8,10,22H,9H2,1H3,(H,24,25)
InChIKeyYDYGLNHIHFYGBP-UHFFFAOYSA-N
MW380.23 g/mol
LogP3.89
Rot. Bonds5

About 4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid

4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid (PubChem CID 67879457) has the molecular formula C18H15Cl2NO4 and a molecular weight of 380.23 g/mol. Its IUPAC name is 4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid
PubChem CID67879457
Molecular FormulaC18H15Cl2NO4
Molecular Weight380.23 g/mol
Exact Mass379.04
IUPAC Name4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)C=CC(=O)O)c1ccc(Cl)cc1Cc1cccc(O)c1Cl
InChIInChI=1S/C18H15Cl2NO4/c1-21(16(23)7-8-17(24)25)14-6-5-13(19)10-12(14)9-11-3-2-4-15(22)18(11)20/h2-8,10,22H,9H2,1H3,(H,24,25)
InChIKeyYDYGLNHIHFYGBP-UHFFFAOYSA-N
XLogP3.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid (CID 67879457) is 4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid is CN(C(=O)C=CC(=O)O)c1ccc(Cl)cc1Cc1cccc(O)c1Cl.
What is the InChIKey of 4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid?
The InChIKey is YDYGLNHIHFYGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO4/c1-21(16(23)7-8-17(24)25)14-6-5-13(19)10-12(14)9-11-3-2-4-15(22)18(11)20/h2-8,10,22H,9H2,1H3,(H,24,25).
What are the key properties of 4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid?
4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid has a molecular weight of 380.23 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[(2-chloro-3-hydroxyphenyl)methyl]-N-methylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 67879457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).