1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one

C21H23NO — CID 22461790

IUPAC1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccc(/C=C/CN(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H23NO/c1-16-7-11-19(12-8-16)17(2)21(23)20-13-9-18(10-14-20)6-5-15-22(3)4/h5-14H,2,15H2,1,3-4H3/b6-5+
InChIKeyMVQBKECTQNTAQL-AATRIKPKSA-N
MW305.42 g/mol
LogP4.47
Rot. Bonds6

About 1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one

1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one (PubChem CID 22461790) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one
PubChem CID22461790
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccc(/C=C/CN(C)C)cc1)c1ccc(C)cc1
InChIInChI=1S/C21H23NO/c1-16-7-11-19(12-8-16)17(2)21(23)20-13-9-18(10-14-20)6-5-15-22(3)4/h5-14H,2,15H2,1,3-4H3/b6-5+
InChIKeyMVQBKECTQNTAQL-AATRIKPKSA-N
XLogP4.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
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 1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one (CID 22461790) is 1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one is C=C(C(=O)c1ccc(/C=C/CN(C)C)cc1)c1ccc(C)cc1.
What is the InChIKey of 1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is MVQBKECTQNTAQL-AATRIKPKSA-N. The full InChI is InChI=1S/C21H23NO/c1-16-7-11-19(12-8-16)17(2)21(23)20-13-9-18(10-14-20)6-5-15-22(3)4/h5-14H,2,15H2,1,3-4H3/b6-5+.
What are the key properties of 1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one?
1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 305.42 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-2-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 22461790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).