(E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide

C25H29FN2O3 — CID 163209042

IUPAC(E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide
SMILESCCN(CC)c1ccc2c(c1)OC(=O)C(/C=C/C(=O)NCCc1cccc(F)c1)C2C
InChIInChI=1S/C25H29FN2O3/c1-4-28(5-2)20-9-10-21-17(3)22(25(30)31-23(21)16-20)11-12-24(29)27-14-13-18-7-6-8-19(26)15-18/h6-12,15-17,22H,4-5,13-14H2,1-3H3,(H,27,29)/b12-11+
InChIKeyZUTAQMNCWYQQKT-VAWYXSNFSA-N
MW424.52 g/mol
LogP4.23
Rot. Bonds8

About (E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide

(E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide (PubChem CID 163209042) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is (E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide
PubChem CID163209042
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name(E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide
SMILESCCN(CC)c1ccc2c(c1)OC(=O)C(/C=C/C(=O)NCCc1cccc(F)c1)C2C
InChIInChI=1S/C25H29FN2O3/c1-4-28(5-2)20-9-10-21-17(3)22(25(30)31-23(21)16-20)11-12-24(29)27-14-13-18-7-6-8-19(26)15-18/h6-12,15-17,22H,4-5,13-14H2,1-3H3,(H,27,29)/b12-11+
InChIKeyZUTAQMNCWYQQKT-VAWYXSNFSA-N
XLogP4.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide 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

N-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]acetamide
CID 163208932
N-[2-(3-fluorophenyl)ethyl]-3-methylbut-2-enamide
CID 127125179
1-[2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl]-3-[(4-phenylphenyl)methyl]urea
CID 175210329
2-amino-N-[2-(3-fluorophenyl)ethyl]-3-methylbutanamide
CID 43566282
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 61145838
1-[(E)-2-cyclopentylethenyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 108911960
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119273296
1-[(E)-2-cyclohexylethenyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 108912333
2-(3-fluorophenyl)ethylcarbamothioic S-acid
CID 115170336
2-(3-fluorophenyl)-N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110790075
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 7761215
1-[2-(3-fluorophenyl)ethyl]-3-[[(2S,4R)-2-methyloxan-4-yl]methyl]urea
CID 129471423

Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide (CID 163209042) is (E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide is CCN(CC)c1ccc2c(c1)OC(=O)C(/C=C/C(=O)NCCc1cccc(F)c1)C2C.
What is the InChIKey of (E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide?
The InChIKey is ZUTAQMNCWYQQKT-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-4-28(5-2)20-9-10-21-17(3)22(25(30)31-23(21)16-20)11-12-24(29)27-14-13-18-7-6-8-19(26)15-18/h6-12,15-17,22H,4-5,13-14H2,1-3H3,(H,27,29)/b12-11+.
What are the key properties of (E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide?
(E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide has a molecular weight of 424.52 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]-N-[2-(3-fluorophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 163209042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).