2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide

C21H19ClN2O2 — CID 7911600

IUPAC2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide
SMILESCC(C)(C)C(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C21H19ClN2O2/c1-21(2,3)19(25)15(13-23)11-14-7-6-8-16(12-14)24-20(26)17-9-4-5-10-18(17)22/h4-12H,1-3H3,(H,24,26)/b15-11+
InChIKeyHYQHDMFBLJFSJQ-RVDMUPIBSA-N
MW366.85 g/mol
LogP5.11
Rot. Bonds4

About 2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide

2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide (PubChem CID 7911600) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide
PubChem CID7911600
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide
SMILESCC(C)(C)C(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C21H19ClN2O2/c1-21(2,3)19(25)15(13-23)11-14-7-6-8-16(12-14)24-20(26)17-9-4-5-10-18(17)22/h4-12H,1-3H3,(H,24,26)/b15-11+
InChIKeyHYQHDMFBLJFSJQ-RVDMUPIBSA-N
XLogP5.11
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.85
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide (CID 7911600) is 2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide is CC(C)(C)C(=O)/C(C#N)=C/c1cccc(NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide?
The InChIKey is HYQHDMFBLJFSJQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-21(2,3)19(25)15(13-23)11-14-7-6-8-16(12-14)24-20(26)17-9-4-5-10-18(17)22/h4-12H,1-3H3,(H,24,26)/b15-11+.
What are the key properties of 2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide?
2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide has a molecular weight of 366.85 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide is sourced from PubChem (CID 7911600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).