ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate

C23H18F3NO3 — CID 54469474

IUPACethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate
SMILES[H]/N=C1\Oc2c(ccc3ccccc23)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OCC
InChIInChI=1S/C23H18F3NO3/c1-2-29-22(28)19-18(14-7-10-15(11-8-14)23(24,25)26)17-12-9-13-5-3-4-6-16(13)20(17)30-21(19)27/h3-12,18-19,27H,2H2,1H3/b27-21-
InChIKeyXHGVWKXEUGFJRH-MEFGMAGPSA-N
MW413.40 g/mol
LogP5.54
Rot. Bonds3

About ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate

ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate (PubChem CID 54469474) has the molecular formula C23H18F3NO3 and a molecular weight of 413.40 g/mol. Its IUPAC name is ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate
PubChem CID54469474
Molecular FormulaC23H18F3NO3
Molecular Weight413.40 g/mol
Exact Mass413.12
IUPAC Nameethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate
SMILES[H]/N=C1\Oc2c(ccc3ccccc23)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OCC
InChIInChI=1S/C23H18F3NO3/c1-2-29-22(28)19-18(14-7-10-15(11-8-14)23(24,25)26)17-12-9-13-5-3-4-6-16(13)20(17)30-21(19)27/h3-12,18-19,27H,2H2,1H3/b27-21-
InChIKeyXHGVWKXEUGFJRH-MEFGMAGPSA-N
XLogP5.54
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-imino-4-[2-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate
CID 54060107
ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate
CID 123232182
ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate
CID 175687562
ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
CID 123306148
2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile
CID 54373934
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
ethyl (2R,4S,5R)-2,5-bis[4-(trifluoromethyl)phenyl]-1,3-dioxolane-4-carboxylate
CID 23239561
2-methylidene-1-[4-(trifluoromethyl)phenyl]-1H-benzo[e][1]benzofuran
CID 132583802
2-[(11S)-13-imino-11-(4-methoxyphenyl)-18-oxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),15-heptaen-14-yl]ethanol
CID 98169230
ethyl acetate;phenanthrene
CID 160726264
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate
CID 171243772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate?
The IUPAC name of ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate (CID 54469474) is ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate.
What is the SMILES notation for ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate?
The canonical SMILES for ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate is [H]/N=C1\Oc2c(ccc3ccccc23)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OCC.
What is the InChIKey of ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate?
The InChIKey is XHGVWKXEUGFJRH-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H18F3NO3/c1-2-29-22(28)19-18(14-7-10-15(11-8-14)23(24,25)26)17-12-9-13-5-3-4-6-16(13)20(17)30-21(19)27/h3-12,18-19,27H,2H2,1H3/b27-21-.
What are the key properties of ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate?
ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate has a molecular weight of 413.40 g/mol, XLogP of 5.54, 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-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate is sourced from PubChem (CID 54469474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).