4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid

C11H9Cl2NO3 — CID 173144984

IUPAC4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N(Cl)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H9Cl2NO3/c12-9-3-1-8(2-4-9)7-14(13)10(15)5-6-11(16)17/h1-6H,7H2,(H,16,17)
InChIKeyXPISDFHBMFCXTH-UHFFFAOYSA-N
MW274.10 g/mol
LogP2.46
Rot. Bonds4

About 4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid

4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 173144984) has the molecular formula C11H9Cl2NO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is 4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid
PubChem CID173144984
Molecular FormulaC11H9Cl2NO3
Molecular Weight274.10 g/mol
Exact Mass273.00
IUPAC Name4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N(Cl)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H9Cl2NO3/c12-9-3-1-8(2-4-9)7-14(13)10(15)5-6-11(16)17/h1-6H,7H2,(H,16,17)
InChIKeyXPISDFHBMFCXTH-UHFFFAOYSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid
CID 62341552
(E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid
CID 115177102
3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231249
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
CID 54875290
4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 68879443
(E)-4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 6019841
(E)-4-(N-benzylanilino)-4-oxobut-2-enoic acid
CID 27407094
3-amino-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 39246978
3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 100590851
benzyl(chloro)carbamic acid
CID 54007228
2-[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethoxy]acetic acid
CID 54941021
N-[(4-chlorophenyl)methyl]-N-methyl-3,3-diphenylpropanamide
CID 43909696

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid (CID 173144984) is 4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N(Cl)Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is XPISDFHBMFCXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO3/c12-9-3-1-8(2-4-9)7-14(13)10(15)5-6-11(16)17/h1-6H,7H2,(H,16,17).
What are the key properties of 4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid?
4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 274.10 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 173144984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).