(Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid

C17H13Cl2NO4 — CID 54689361

IUPAC(Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2NO4/c18-12-5-1-10(2-6-12)16(11-3-7-13(19)8-4-11)20-15(22)9-14(21)17(23)24/h1-9,16,21H,(H,20,22)(H,23,24)/b14-9-
InChIKeyXRCLDVVCBGNUIT-ZROIWOOFSA-N
MW366.20 g/mol
LogP3.73
Rot. Bonds5

About (Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689361) has the molecular formula C17H13Cl2NO4 and a molecular weight of 366.20 g/mol. Its IUPAC name is (Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689361
Molecular FormulaC17H13Cl2NO4
Molecular Weight366.20 g/mol
Exact Mass365.02
IUPAC Name(Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2NO4/c18-12-5-1-10(2-6-12)16(11-3-7-13(19)8-4-11)20-15(22)9-14(21)17(23)24/h1-9,16,21H,(H,20,22)(H,23,24)/b14-9-
InChIKeyXRCLDVVCBGNUIT-ZROIWOOFSA-N
XLogP3.73
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Chlorophenethyl)amino]-4-oxobut-2-enoic acid
CID 6148558
N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid
CID 23724213
3-(3-Chloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689372
3-(2,3-Dichloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689375
N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid
CID 45481610
Benzmalecene
CID 20838642
3-(4-Chloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689367
(Z)-4-[(2-chlorophenyl)methylamino]-2-hydroxy-4-oxo-but-2-enoic acid
CID 54730619
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N'-propyl-, dioxalate
CID 32125
4-[2-(4-Chlorophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 2732189
(Z)-2-hydroxy-4-oxo-4-[[(1S)-1-phenylethyl]amino]but-2-enoic acid
CID 54689378
(Z)-2-hydroxy-4-oxo-4-[[(1R)-1-phenylethyl]amino]but-2-enoic acid
CID 54730620

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689361) is (Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is O=C(/C=C(\O)C(=O)O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is XRCLDVVCBGNUIT-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H13Cl2NO4/c18-12-5-1-10(2-6-12)16(11-3-7-13(19)8-4-11)20-15(22)9-14(21)17(23)24/h1-9,16,21H,(H,20,22)(H,23,24)/b14-9-.
What are the key properties of (Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 366.20 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[bis(4-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).