2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile

C24H21N3O2 — CID 58793476

IUPAC2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile
SMILESCCN(CC)c1ccc2cc(Cc3cccc(C=C(C#N)C#N)c3)c(=O)oc2c1
InChIInChI=1S/C24H21N3O2/c1-3-27(4-2)22-9-8-20-13-21(24(28)29-23(20)14-22)12-18-7-5-6-17(10-18)11-19(15-25)16-26/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyRQOFNVKNDJDRKV-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.66
Rot. Bonds6

About 2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile

2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile (PubChem CID 58793476) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile
PubChem CID58793476
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile
SMILESCCN(CC)c1ccc2cc(Cc3cccc(C=C(C#N)C#N)c3)c(=O)oc2c1
InChIInChI=1S/C24H21N3O2/c1-3-27(4-2)22-9-8-20-13-21(24(28)29-23(20)14-22)12-18-7-5-6-17(10-18)11-19(15-25)16-26/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyRQOFNVKNDJDRKV-UHFFFAOYSA-N
XLogP4.66
TPSA81.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile (CID 58793476) is 2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile is CCN(CC)c1ccc2cc(Cc3cccc(C=C(C#N)C#N)c3)c(=O)oc2c1.
What is the InChIKey of 2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile?
The InChIKey is RQOFNVKNDJDRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-3-27(4-2)22-9-8-20-13-21(24(28)29-23(20)14-22)12-18-7-5-6-17(10-18)11-19(15-25)16-26/h5-11,13-14H,3-4,12H2,1-2H3.
What are the key properties of 2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile?
2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile has a molecular weight of 383.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 58793476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).