2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one

C21H21NO2 — CID 90645125

IUPAC2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)C2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO2/c1-22(2)17-11-7-15(8-12-17)9-14-20(23)19-13-10-16-5-3-4-6-18(16)21(19)24/h3-9,11-12,14,19H,10,13H2,1-2H3/b14-9+
InChIKeyVXDFQSUSRRNODC-NTEUORMPSA-N
MW319.40 g/mol
LogP3.78
Rot. Bonds4

About 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one

2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 90645125) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID90645125
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)C2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C21H21NO2/c1-22(2)17-11-7-15(8-12-17)9-14-20(23)19-13-10-16-5-3-4-6-18(16)21(19)24/h3-9,11-12,14,19H,10,13H2,1-2H3/b14-9+
InChIKeyVXDFQSUSRRNODC-NTEUORMPSA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one (CID 90645125) is 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one is CN(C)c1ccc(/C=C/C(=O)C2CCc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is VXDFQSUSRRNODC-NTEUORMPSA-N. The full InChI is InChI=1S/C21H21NO2/c1-22(2)17-11-7-15(8-12-17)9-14-20(23)19-13-10-16-5-3-4-6-18(16)21(19)24/h3-9,11-12,14,19H,10,13H2,1-2H3/b14-9+.
What are the key properties of 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one?
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 319.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 90645125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).