(3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one

C18H17NO2 — CID 6524131

IUPAC(3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one
SMILESCN(C)c1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO2/c1-19(2)15-9-7-13(8-10-15)11-14-12-21-17-6-4-3-5-16(17)18(14)20/h3-11H,12H2,1-2H3/b14-11+
InChIKeyLNRGWJPLWJSMSG-SDNWHVSQSA-N
MW279.34 g/mol
LogP3.41
Rot. Bonds2

About (3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one

(3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one (PubChem CID 6524131) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one
PubChem CID6524131
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one
SMILESCN(C)c1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO2/c1-19(2)15-9-7-13(8-10-15)11-14-12-21-17-6-4-3-5-16(17)18(14)20/h3-11H,12H2,1-2H3/b14-11+
InChIKeyLNRGWJPLWJSMSG-SDNWHVSQSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.41
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one (CID 6524131) is (3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one is CN(C)c1ccc(/C=C2\COc3ccccc3C2=O)cc1.
What is the InChIKey of (3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one?
The InChIKey is LNRGWJPLWJSMSG-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H17NO2/c1-19(2)15-9-7-13(8-10-15)11-14-12-21-17-6-4-3-5-16(17)18(14)20/h3-11H,12H2,1-2H3/b14-11+.
What are the key properties of (3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one?
(3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one has a molecular weight of 279.34 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(dimethylamino)phenyl]methylidene]chromen-4-one is sourced from PubChem (CID 6524131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).