4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid

C13H13Cl2NO4 — CID 57192525

IUPAC4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)C=CC(=O)O)C(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO4/c1-7(16-11(17)4-5-12(18)19)13(20)9-3-2-8(14)6-10(9)15/h2-7,13,20H,1H3,(H,16,17)(H,18,19)
InChIKeyWPYQLXNKBOCXQI-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.17
Rot. Bonds5

About 4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid

4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 57192525) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is 4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID57192525
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)C=CC(=O)O)C(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO4/c1-7(16-11(17)4-5-12(18)19)13(20)9-3-2-8(14)6-10(9)15/h2-7,13,20H,1H3,(H,16,17)(H,18,19)
InChIKeyWPYQLXNKBOCXQI-UHFFFAOYSA-N
XLogP2.17
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(tert-butylamino)-1-(2,4-dichlorophenyl)propan-1-ol
CID 82313291
(2S)-2-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 2118112
2-amino-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 43176389
2-acetamido-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 78772971
N-[1-(2,4-dichlorophenyl)ethyl]-2-ethylbutanamide
CID 75981550
(1S,2R)-1-(2,4-dichlorophenyl)-2-methylbut-3-en-1-ol
CID 15421862
3-amino-N-[1-(2,4-dichlorophenyl)ethyl]-2-phenylpropanamide
CID 122157159
3-amino-N-[1-(2,4-dichlorophenyl)ethyl]-2-methylpropanamide
CID 62669599
(3R)-3-(2,4-dichlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 102173737
N-[1-(2,4-dichlorophenyl)ethyl]-2-propan-2-ylsulfonylpropanamide
CID 55965610
2-(butylamino)-1-(2,4-dichlorophenyl)propan-1-ol
CID 82313293
(E)-4-[1-(3-chlorophenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
CID 54867885

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid (CID 57192525) is 4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid is CC(NC(=O)C=CC(=O)O)C(O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is WPYQLXNKBOCXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c1-7(16-11(17)4-5-12(18)19)13(20)9-3-2-8(14)6-10(9)15/h2-7,13,20H,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid?
4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 318.16 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 57192525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).