(E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C25H28Cl2N2O2 — CID 173202760

IUPAC(E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCC(C)c1ccccc1-c1ccc(Cl)c(Cl)c1/C=C/C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C25H28Cl2N2O2/c1-17(2)18-7-3-4-8-19(18)20-10-12-22(26)25(27)21(20)11-13-23(30)28-14-6-16-29-15-5-9-24(29)31/h3-4,7-8,10-13,17H,5-6,9,14-16H2,1-2H3,(H,28,30)/b13-11+
InChIKeyMEEBEKVXBFMUJN-ACCUITESSA-N
MW459.42 g/mol
LogP5.93
Rot. Bonds8

About (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 173202760) has the molecular formula C25H28Cl2N2O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID173202760
Molecular FormulaC25H28Cl2N2O2
Molecular Weight459.42 g/mol
Exact Mass458.15
IUPAC Name(E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESCC(C)c1ccccc1-c1ccc(Cl)c(Cl)c1/C=C/C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C25H28Cl2N2O2/c1-17(2)18-7-3-4-8-19(18)20-10-12-22(26)25(27)21(20)11-13-23(30)28-14-6-16-29-15-5-9-24(29)31/h3-4,7-8,10-13,17H,5-6,9,14-16H2,1-2H3,(H,28,30)/b13-11+
InChIKeyMEEBEKVXBFMUJN-ACCUITESSA-N
XLogP5.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 173202760) is (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is CC(C)c1ccccc1-c1ccc(Cl)c(Cl)c1/C=C/C(=O)NCCCN1CCCC1=O.
What is the InChIKey of (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is MEEBEKVXBFMUJN-ACCUITESSA-N. The full InChI is InChI=1S/C25H28Cl2N2O2/c1-17(2)18-7-3-4-8-19(18)20-10-12-22(26)25(27)21(20)11-13-23(30)28-14-6-16-29-15-5-9-24(29)31/h3-4,7-8,10-13,17H,5-6,9,14-16H2,1-2H3,(H,28,30)/b13-11+.
What are the key properties of (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 459.42 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,3-dichloro-6-(2-propan-2-ylphenyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 173202760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).