(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide

C23H24BrClN2O3 — CID 173202848

IUPAC(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1-c1ccccc1Br)NCCCN1C[C@H](CO)CC1=O
InChIInChI=1S/C23H24BrClN2O3/c24-19-7-2-1-6-18(19)23-17(5-3-8-20(23)25)9-10-21(29)26-11-4-12-27-14-16(15-28)13-22(27)30/h1-3,5-10,16,28H,4,11-15H2,(H,26,29)/b10-9+/t16-/m1/s1
InChIKeyWLLNTWQZMHOQBJ-ZNFPLGDCSA-N
MW491.81 g/mol
LogP4.13
Rot. Bonds8

About (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide

(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide (PubChem CID 173202848) has the molecular formula C23H24BrClN2O3 and a molecular weight of 491.81 g/mol. Its IUPAC name is (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
PubChem CID173202848
Molecular FormulaC23H24BrClN2O3
Molecular Weight491.81 g/mol
Exact Mass490.07
IUPAC Name(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Cl)c1-c1ccccc1Br)NCCCN1C[C@H](CO)CC1=O
InChIInChI=1S/C23H24BrClN2O3/c24-19-7-2-1-6-18(19)23-17(5-3-8-20(23)25)9-10-21(29)26-11-4-12-27-14-16(15-28)13-22(27)30/h1-3,5-10,16,28H,4,11-15H2,(H,26,29)/b10-9+/t16-/m1/s1
InChIKeyWLLNTWQZMHOQBJ-ZNFPLGDCSA-N
XLogP4.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.81
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide (CID 173202848) is (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide is O=C(/C=C/c1cccc(Cl)c1-c1ccccc1Br)NCCCN1C[C@H](CO)CC1=O.
What is the InChIKey of (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
The InChIKey is WLLNTWQZMHOQBJ-ZNFPLGDCSA-N. The full InChI is InChI=1S/C23H24BrClN2O3/c24-19-7-2-1-6-18(19)23-17(5-3-8-20(23)25)9-10-21(29)26-11-4-12-27-14-16(15-28)13-22(27)30/h1-3,5-10,16,28H,4,11-15H2,(H,26,29)/b10-9+/t16-/m1/s1.
What are the key properties of (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide?
(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide has a molecular weight of 491.81 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-N-[3-[(4R)-4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 173202848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).