(Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid

C20H19Cl2NO3 — CID 20838642

IUPAC(Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C\C(=O)O)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2NO3/c1-13(23-19(24)10-11-20(25)26)18(15-4-8-17(22)9-5-15)12-14-2-6-16(21)7-3-14/h2-11,13,18H,12H2,1H3,(H,23,24)(H,25,26)/b11-10-
InChIKeyNKPCAAMLVDTZOB-KHPPLWFESA-N
MW392.28 g/mol
LogP4.47
Rot. Bonds7

About (Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid

(Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid (PubChem CID 20838642) has the molecular formula C20H19Cl2NO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is (Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid
PubChem CID20838642
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.28 g/mol
Exact Mass391.07
IUPAC Name(Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C\C(=O)O)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2NO3/c1-13(23-19(24)10-11-20(25)26)18(15-4-8-17(22)9-5-15)12-14-2-6-16(21)7-3-14/h2-11,13,18H,12H2,1H3,(H,23,24)(H,25,26)/b11-10-
InChIKeyNKPCAAMLVDTZOB-KHPPLWFESA-N
XLogP4.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid (CID 20838642) is (Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid is CC(NC(=O)/C=C\C(=O)O)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid?
The InChIKey is NKPCAAMLVDTZOB-KHPPLWFESA-N. The full InChI is InChI=1S/C20H19Cl2NO3/c1-13(23-19(24)10-11-20(25)26)18(15-4-8-17(22)9-5-15)12-14-2-6-16(21)7-3-14/h2-11,13,18H,12H2,1H3,(H,23,24)(H,25,26)/b11-10-.
What are the key properties of (Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid?
(Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid has a molecular weight of 392.28 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3,4-bis(4-chlorophenyl)butan-2-ylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 20838642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).