(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid

C16H17NO4 — CID 171475354

IUPAC(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
SMILESCCN(CC)c1ccc2cc(/C=C/C(=O)O)c(=O)oc2c1
InChIInChI=1S/C16H17NO4/c1-3-17(4-2)13-7-5-11-9-12(6-8-15(18)19)16(20)21-14(11)10-13/h5-10H,3-4H2,1-2H3,(H,18,19)/b8-6+
InChIKeyUZHWNMNILMYZJV-SOFGYWHQSA-N
MW287.32 g/mol
LogP2.74
Rot. Bonds5

About (E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid

(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid (PubChem CID 171475354) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
PubChem CID171475354
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
SMILESCCN(CC)c1ccc2cc(/C=C/C(=O)O)c(=O)oc2c1
InChIInChI=1S/C16H17NO4/c1-3-17(4-2)13-7-5-11-9-12(6-8-15(18)19)16(20)21-14(11)10-13/h5-10H,3-4H2,1-2H3,(H,18,19)/b8-6+
InChIKeyUZHWNMNILMYZJV-SOFGYWHQSA-N
XLogP2.74
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid (CID 171475354) is (E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid is CCN(CC)c1ccc2cc(/C=C/C(=O)O)c(=O)oc2c1.
What is the InChIKey of (E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid?
The InChIKey is UZHWNMNILMYZJV-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-17(4-2)13-7-5-11-9-12(6-8-15(18)19)16(20)21-14(11)10-13/h5-10H,3-4H2,1-2H3,(H,18,19)/b8-6+.
What are the key properties of (E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid?
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 171475354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).