(E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide

C22H21NO4 — CID 108794158

IUPAC(E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCCCCOc1ccc(NC(=O)/C=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C22H21NO4/c1-2-3-14-26-18-11-9-17(10-12-18)23-21(24)13-8-16-15-27-20-7-5-4-6-19(20)22(16)25/h4-13,15H,2-3,14H2,1H3,(H,23,24)/b13-8+
InChIKeyGPOYLBKNSKZGHX-MDWZMJQESA-N
MW363.41 g/mol
LogP4.62
Rot. Bonds7

About (E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide

(E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108794158) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is (E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
PubChem CID108794158
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name(E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCCCCOc1ccc(NC(=O)/C=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C22H21NO4/c1-2-3-14-26-18-11-9-17(10-12-18)23-21(24)13-8-16-15-27-20-7-5-4-6-19(20)22(16)25/h4-13,15H,2-3,14H2,1H3,(H,23,24)/b13-8+
InChIKeyGPOYLBKNSKZGHX-MDWZMJQESA-N
XLogP4.62
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108742529
(E)-3-(4-oxochromen-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108794040
(E)-N-ethyl-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794102
(E)-N-(2-ethylphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805864
2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 108794172
(E)-N-[2-(4-methylanilino)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108745072
(E)-N-(2-fluorophenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805868
(E)-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108747949
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807
(E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794148
(E)-3-(4-oxochromen-3-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 108727461
(E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108748092

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide (CID 108794158) is (E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide is CCCCOc1ccc(NC(=O)/C=C/c2coc3ccccc3c2=O)cc1.
What is the InChIKey of (E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is GPOYLBKNSKZGHX-MDWZMJQESA-N. The full InChI is InChI=1S/C22H21NO4/c1-2-3-14-26-18-11-9-17(10-12-18)23-21(24)13-8-16-15-27-20-7-5-4-6-19(20)22(16)25/h4-13,15H,2-3,14H2,1H3,(H,23,24)/b13-8+.
What are the key properties of (E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide?
(E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 363.41 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108794158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).