N-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide

C25H21Cl2NO3 — CID 5467517

IUPACN-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide
SMILESCC(C)(Oc1ccc(/C=C/C(=O)c2ccccc2)cc1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C25H21Cl2NO3/c1-25(2,24(30)28-23-20(26)9-6-10-21(23)27)31-19-14-11-17(12-15-19)13-16-22(29)18-7-4-3-5-8-18/h3-16H,1-2H3,(H,28,30)/b16-13+
InChIKeyFRDZQCMQNOCJBD-DTQAZKPQSA-N
MW454.35 g/mol
LogP6.69
Rot. Bonds7

About N-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide

N-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide (PubChem CID 5467517) has the molecular formula C25H21Cl2NO3 and a molecular weight of 454.35 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide
PubChem CID5467517
Molecular FormulaC25H21Cl2NO3
Molecular Weight454.35 g/mol
Exact Mass453.09
IUPAC NameN-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide
SMILESCC(C)(Oc1ccc(/C=C/C(=O)c2ccccc2)cc1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C25H21Cl2NO3/c1-25(2,24(30)28-23-20(26)9-6-10-21(23)27)31-19-14-11-17(12-15-19)13-16-22(29)18-7-4-3-5-8-18/h3-16H,1-2H3,(H,28,30)/b16-13+
InChIKeyFRDZQCMQNOCJBD-DTQAZKPQSA-N
XLogP6.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide?
The IUPAC name of N-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide (CID 5467517) is N-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide is CC(C)(Oc1ccc(/C=C/C(=O)c2ccccc2)cc1)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide?
The InChIKey is FRDZQCMQNOCJBD-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H21Cl2NO3/c1-25(2,24(30)28-23-20(26)9-6-10-21(23)27)31-19-14-11-17(12-15-19)13-16-22(29)18-7-4-3-5-8-18/h3-16H,1-2H3,(H,28,30)/b16-13+.
What are the key properties of N-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide?
N-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide has a molecular weight of 454.35 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-2-methyl-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propanamide is sourced from PubChem (CID 5467517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).