7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one

C21H20N2O4 — CID 15686902

IUPAC7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(/C=C/c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1
InChIInChI=1S/C21H20N2O4/c1-3-22(4-2)19-12-9-16-13-17(21(24)27-20(16)14-19)8-5-15-6-10-18(11-7-15)23(25)26/h5-14H,3-4H2,1-2H3/b8-5+
InChIKeyGGOCXZKSZFQVOV-VMPITWQZSA-N
MW364.40 g/mol
LogP4.72
Rot. Bonds6

About 7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one

7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one (PubChem CID 15686902) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one
PubChem CID15686902
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(/C=C/c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1
InChIInChI=1S/C21H20N2O4/c1-3-22(4-2)19-12-9-16-13-17(21(24)27-20(16)14-19)8-5-15-6-10-18(11-7-15)23(25)26/h5-14H,3-4H2,1-2H3/b8-5+
InChIKeyGGOCXZKSZFQVOV-VMPITWQZSA-N
XLogP4.72
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
CID 166593954
7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide
CID 25128002
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide
CID 74404268
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
7-(diethylamino)-3-[(E)-2-quinolin-2-ylethenyl]chromen-2-one
CID 15686898
7-(diethylamino)-3-[(E)-2-(3-methyl-2H-1,3-benzoxazol-2-yl)ethenyl]chromen-2-one
CID 154160475
3-[(E)-2-(7-chloro-2-oxochromen-4-yl)ethenyl]-7-(diethylamino)chromen-2-one
CID 102456950
7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one
CID 140785647
7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one
CID 175337881
3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 118426800

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one (CID 15686902) is 7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one is CCN(CC)c1ccc2cc(/C=C/c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one?
The InChIKey is GGOCXZKSZFQVOV-VMPITWQZSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-22(4-2)19-12-9-16-13-17(21(24)27-20(16)14-19)8-5-15-6-10-18(11-7-15)23(25)26/h5-14H,3-4H2,1-2H3/b8-5+.
What are the key properties of 7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one?
7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one has a molecular weight of 364.40 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one is sourced from PubChem (CID 15686902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).