ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate

C22H16F3NO3 — CID 123306148

IUPACethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
SMILES[H]/N=C1\Oc2cc3ccccc3cc2C(c2cc(F)c(F)c(F)c2)C1C(=O)OCC
InChIInChI=1S/C22H16F3NO3/c1-2-28-22(27)19-18(13-8-15(23)20(25)16(24)9-13)14-7-11-5-3-4-6-12(11)10-17(14)29-21(19)26/h3-10,18-19,26H,2H2,1H3/b26-21-
InChIKeyZYTCMGYZLWVLSS-QLYXXIJNSA-N
MW399.37 g/mol
LogP4.94
Rot. Bonds3

About ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate

ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate (PubChem CID 123306148) has the molecular formula C22H16F3NO3 and a molecular weight of 399.37 g/mol. Its IUPAC name is ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
PubChem CID123306148
Molecular FormulaC22H16F3NO3
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Nameethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
SMILES[H]/N=C1\Oc2cc3ccccc3cc2C(c2cc(F)c(F)c(F)c2)C1C(=O)OCC
InChIInChI=1S/C22H16F3NO3/c1-2-28-22(27)19-18(13-8-15(23)20(25)16(24)9-13)14-7-11-5-3-4-6-12(11)10-17(14)29-21(19)26/h3-10,18-19,26H,2H2,1H3/b26-21-
InChIKeyZYTCMGYZLWVLSS-QLYXXIJNSA-N
XLogP4.94
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate
CID 175687562
ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate
CID 54469474
ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate
CID 123232182
ethyl 2-imino-4-[2-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate
CID 54060107
ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate
CID 90809176
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
ethyl 2-imino-5-phenyl-1,3-oxathiolane-4-carboxylate
CID 585137
ethyl 2-(3-cyano-2-imino-6-phenyl-3,4-dihydrochromen-4-yl)acetate
CID 91545047
ethyl benzo[g][1,4]benzodioxine-3-carboxylate
CID 12060604
ethyl (3S,4R)-4-(1-methylpyrrol-2-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 177473457
ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate
CID 143123781
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547

Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?
The IUPAC name of ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate (CID 123306148) is ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?
The canonical SMILES for ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate is [H]/N=C1\Oc2cc3ccccc3cc2C(c2cc(F)c(F)c(F)c2)C1C(=O)OCC.
What is the InChIKey of ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?
The InChIKey is ZYTCMGYZLWVLSS-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H16F3NO3/c1-2-28-22(27)19-18(13-8-15(23)20(25)16(24)9-13)14-7-11-5-3-4-6-12(11)10-17(14)29-21(19)26/h3-10,18-19,26H,2H2,1H3/b26-21-.
What are the key properties of ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate?
ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate has a molecular weight of 399.37 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate is sourced from PubChem (CID 123306148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).