[(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate

C23H21FN2O5 — CID 155358924

IUPAC[(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)O/N=C(\CF)c1cc2ccc(C(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C23H21FN2O5/c1-3-26(4-2)23(29)31-25-19(14-24)18-12-16-10-11-17(13-20(16)30-22(18)28)21(27)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3/b25-19+
InChIKeyYSVMGSXTDAODQR-NCELDCMTSA-N
MW424.43 g/mol
LogP4.18
Rot. Bonds7

About [(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate

[(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate (PubChem CID 155358924) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is [(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate
PubChem CID155358924
Molecular FormulaC23H21FN2O5
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Name[(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)O/N=C(\CF)c1cc2ccc(C(=O)c3ccccc3)cc2oc1=O
InChIInChI=1S/C23H21FN2O5/c1-3-26(4-2)23(29)31-25-19(14-24)18-12-16-10-11-17(13-20(16)30-22(18)28)21(27)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3/b25-19+
InChIKeyYSVMGSXTDAODQR-NCELDCMTSA-N
XLogP4.18
TPSA89.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
7-benzoyl-3-methoxychromen-2-one
CID 174796943
[(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate
CID 155359084
3-benzoyl-7-[di(propan-2-yl)amino]chromen-2-one
CID 166512537
N-[(Z)-1-[7-(diethylamino)-2-oxochromen-3-yl]ethylideneamino]benzamide
CID 5452614
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
3-(7-methoxy-2-oxochromene-3-carbonyl)benzenesulfonyl fluoride
CID 21217318
3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid
CID 61008302
3-(4-tert-butylbenzoyl)chromen-2-one
CID 132581750
3-benzoyl-7-(11-methyl-10-oxododec-11-enoxy)chromen-2-one
CID 89317094
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] benzoate
CID 19185797
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate?
The IUPAC name of [(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate (CID 155358924) is [(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate.
What is the SMILES notation for [(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate?
The canonical SMILES for [(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate is CCN(CC)C(=O)O/N=C(\CF)c1cc2ccc(C(=O)c3ccccc3)cc2oc1=O.
What is the InChIKey of [(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate?
The InChIKey is YSVMGSXTDAODQR-NCELDCMTSA-N. The full InChI is InChI=1S/C23H21FN2O5/c1-3-26(4-2)23(29)31-25-19(14-24)18-12-16-10-11-17(13-20(16)30-22(18)28)21(27)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3/b25-19+.
What are the key properties of [(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate?
[(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate has a molecular weight of 424.43 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-(7-benzoyl-2-oxochromen-3-yl)-2-fluoroethylidene]amino] N,N-diethylcarbamate is sourced from PubChem (CID 155358924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).