ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate

C23H21NO4 — CID 175687562

IUPACethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate
SMILES[H]/N=C1\Oc2ccc3ccccc3c2C(c2ccc(OC)cc2)C1C(=O)OCC
InChIInChI=1S/C23H21NO4/c1-3-27-23(25)21-19(15-8-11-16(26-2)12-9-15)20-17-7-5-4-6-14(17)10-13-18(20)28-22(21)24/h4-13,19,21,24H,3H2,1-2H3/b24-22-
InChIKeyZHLNQHUSUVBWNA-GYHWCHFESA-N
MW375.42 g/mol
LogP4.53
Rot. Bonds4

About ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate

ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate (PubChem CID 175687562) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate
PubChem CID175687562
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Nameethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate
SMILES[H]/N=C1\Oc2ccc3ccccc3c2C(c2ccc(OC)cc2)C1C(=O)OCC
InChIInChI=1S/C23H21NO4/c1-3-27-23(25)21-19(15-8-11-16(26-2)12-9-15)20-17-7-5-4-6-14(17)10-13-18(20)28-22(21)24/h4-13,19,21,24H,3H2,1-2H3/b24-22-
InChIKeyZHLNQHUSUVBWNA-GYHWCHFESA-N
XLogP4.53
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.53
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 2-imino-4-(3,4,5-trifluorophenyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
CID 123306148
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
(18R)-15-benzyl-18-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
CID 98176571
(4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
CID 71485264
ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate
CID 16724985
ethyl 3-methoxy-9-methyl-6-oxo-7-phenyl-7,8-dihydrobenzo[c]chromene-8-carboxylate
CID 134836843
ethyl (1R)-3-amino-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 917052
[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone
CID 71485267
12-(4-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 101493789
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063

Frequently Asked Questions

What is the IUPAC name of ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate?
The IUPAC name of ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate (CID 175687562) is ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate.
What is the SMILES notation for ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate?
The canonical SMILES for ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate is [H]/N=C1\Oc2ccc3ccccc3c2C(c2ccc(OC)cc2)C1C(=O)OCC.
What is the InChIKey of ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate?
The InChIKey is ZHLNQHUSUVBWNA-GYHWCHFESA-N. The full InChI is InChI=1S/C23H21NO4/c1-3-27-23(25)21-19(15-8-11-16(26-2)12-9-15)20-17-7-5-4-6-14(17)10-13-18(20)28-22(21)24/h4-13,19,21,24H,3H2,1-2H3/b24-22-.
What are the key properties of ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate?
ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate is sourced from PubChem (CID 175687562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).