(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one

C23H21NO3 — CID 91928621

IUPAC(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)c2ccccc12
InChIInChI=1S/C23H21NO3/c1-24(2)20-10-7-16(18-5-3-4-6-19(18)20)8-11-21(25)17-9-12-22-23(15-17)27-14-13-26-22/h3-12,15H,13-14H2,1-2H3/b11-8+
InChIKeyJDEJKJYGAYFJAJ-DHZHZOJOSA-N
MW359.43 g/mol
LogP4.57
Rot. Bonds4

About (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one

(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one (PubChem CID 91928621) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one
PubChem CID91928621
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)c2ccccc12
InChIInChI=1S/C23H21NO3/c1-24(2)20-10-7-16(18-5-3-4-6-19(18)20)8-11-21(25)17-9-12-22-23(15-17)27-14-13-26-22/h3-12,15H,13-14H2,1-2H3/b11-8+
InChIKeyJDEJKJYGAYFJAJ-DHZHZOJOSA-N
XLogP4.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one (CID 91928621) is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)c2ccccc12.
What is the InChIKey of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one?
The InChIKey is JDEJKJYGAYFJAJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H21NO3/c1-24(2)20-10-7-16(18-5-3-4-6-19(18)20)8-11-21(25)17-9-12-22-23(15-17)27-14-13-26-22/h3-12,15H,13-14H2,1-2H3/b11-8+.
What are the key properties of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one?
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one has a molecular weight of 359.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-en-1-one is sourced from PubChem (CID 91928621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).