ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate

C23H20FNO4 — CID 123232182

IUPACethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate
SMILES[H]/N=C1\Oc2c(cc(OC)c3ccccc23)C(c2ccc(F)cc2)C1C(=O)OCC
InChIInChI=1S/C23H20FNO4/c1-3-28-23(26)20-19(13-8-10-14(24)11-9-13)17-12-18(27-2)15-6-4-5-7-16(15)21(17)29-22(20)25/h4-12,19-20,25H,3H2,1-2H3/b25-22-
InChIKeyUDAUFNGUXVHSRP-LVWGJNHUSA-N
MW393.41 g/mol
LogP4.67
Rot. Bonds4

About ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate (PubChem CID 123232182) has the molecular formula C23H20FNO4 and a molecular weight of 393.41 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate
PubChem CID123232182
Molecular FormulaC23H20FNO4
Molecular Weight393.41 g/mol
Exact Mass393.14
IUPAC Nameethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate
SMILES[H]/N=C1\Oc2c(cc(OC)c3ccccc23)C(c2ccc(F)cc2)C1C(=O)OCC
InChIInChI=1S/C23H20FNO4/c1-3-28-23(26)20-19(13-8-10-14(24)11-9-13)17-12-18(27-2)15-6-4-5-7-16(15)21(17)29-22(20)25/h4-12,19-20,25H,3H2,1-2H3/b25-22-
InChIKeyUDAUFNGUXVHSRP-LVWGJNHUSA-N
XLogP4.67
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate
CID 54469474
ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate
CID 175687562
ethyl 2-imino-4-[2-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate
CID 54060107
ethyl 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
CID 123306148
ethyl (2R,3R)-4-oxo-3-(2,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544446
ethyl (1S,6R)-6-(4-fluorophenyl)-4-(2-methoxyphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 99801496
ethyl 4-(4-fluorophenyl)-2-hydroxy-5-oxo-2-(trifluoromethyl)-3,4-dihydropyrano[3,2-c]chromene-3-carboxylate
CID 71461171
diethyl (4R,6R,7R)-4-(4-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51571739
(1R,13R)-4,16-dimethoxy-12,24-dioxahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-2(11),3,5,7,9,14(23),15,17,19,21-decaene
CID 15568466
ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate
CID 143123781
ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate
CID 101426746
ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate
CID 123874782

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate (CID 123232182) is ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate is [H]/N=C1\Oc2c(cc(OC)c3ccccc23)C(c2ccc(F)cc2)C1C(=O)OCC.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate?
The InChIKey is UDAUFNGUXVHSRP-LVWGJNHUSA-N. The full InChI is InChI=1S/C23H20FNO4/c1-3-28-23(26)20-19(13-8-10-14(24)11-9-13)17-12-18(27-2)15-6-4-5-7-16(15)21(17)29-22(20)25/h4-12,19-20,25H,3H2,1-2H3/b25-22-.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-imino-6-methoxy-3,4-dihydrobenzo[h]chromene-3-carboxylate is sourced from PubChem (CID 123232182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).