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

C16H17NO4 — CID 171475352

IUPAC3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
SMILESCCN(CC)c1ccc2cc(C=CC(=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)
InChIKeyUZHWNMNILMYZJV-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.74
Rot. Bonds5

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

3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid (PubChem CID 171475352) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
PubChem CID171475352
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
SMILESCCN(CC)c1ccc2cc(C=CC(=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)
InChIKeyUZHWNMNILMYZJV-UHFFFAOYSA-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 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

Related Compounds

(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
CID 166593954
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one
CID 89098687
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-3-[(1E,4E)-5-(3-hydroxy-4-methoxyphenyl)-3-oxopenta-1,4-dienyl]chromen-2-one
CID 175337881
2-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-5-phosphorosopyridin-1-ium-1-yl]acetic acid
CID 123893141
7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one
CID 15686902
7-(diethylamino)-3-[(E)-2-quinolin-2-ylethenyl]chromen-2-one
CID 15686898
6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 72530932
7-(diethylamino)-3-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]chromen-2-one
CID 177401762
7-(diethylamino)-3-[(4-hydroxyphenyl)iminomethyl]chromen-2-one
CID 71551316

Frequently Asked Questions

What is the IUPAC name of 3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid (CID 171475352) is 3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid is CCN(CC)c1ccc2cc(C=CC(=O)O)c(=O)oc2c1.
What is the InChIKey of 3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid?
The InChIKey is UZHWNMNILMYZJV-UHFFFAOYSA-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).
What are the key properties of 3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid?
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 3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 171475352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).