ethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate

C28H23NO6 — CID 146163793

IUPACethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(O)(c2ccccc2)C1c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C28H23NO6/c1-2-34-26(31)21-23(22-25(30)19-15-9-10-16-20(19)35-27(22)32)28(33,18-13-7-4-8-14-18)29-24(21)17-11-5-3-6-12-17/h3-16,23,29-30,33H,2H2,1H3
InChIKeyQCYJVZJOGONTSK-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.01
Rot. Bonds5

About ethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate

ethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate (PubChem CID 146163793) has the molecular formula C28H23NO6 and a molecular weight of 469.49 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate
PubChem CID146163793
Molecular FormulaC28H23NO6
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Nameethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(O)(c2ccccc2)C1c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C28H23NO6/c1-2-34-26(31)21-23(22-25(30)19-15-9-10-16-20(19)35-27(22)32)28(33,18-13-7-4-8-14-18)29-24(21)17-11-5-3-6-12-17/h3-16,23,29-30,33H,2H2,1H3
InChIKeyQCYJVZJOGONTSK-UHFFFAOYSA-N
XLogP4.01
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate
CID 122232573
ethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
CID 146163882
ethyl 4-oxo-3-phenyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate
CID 53377063
ethyl (4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 985619
diethyl 5-oxo-1,2-dihydrochromeno[4,3-b]pyridine-2,3-dicarboxylate
CID 102406664
diethyl 4-(1-benzofuran-2-yl)-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10622571
ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883
diethyl 1-(4-phenylphenyl)-1,3-dihydrocyclopenta[b][1]benzofuran-2,2-dicarboxylate
CID 164853935
ethyl (4R)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1284275
ethyl 2,4-diphenyl-1,4-dihydroquinoline-3-carboxylate
CID 25136014
ethyl 1-methyl-3-oxo-[1]benzofuro[3,2-f]chromene-2-carboxylate
CID 11594938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate?
The IUPAC name of ethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate (CID 146163793) is ethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(O)(c2ccccc2)C1c1c(O)c2ccccc2oc1=O.
What is the InChIKey of ethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate?
The InChIKey is QCYJVZJOGONTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO6/c1-2-34-26(31)21-23(22-25(30)19-15-9-10-16-20(19)35-27(22)32)28(33,18-13-7-4-8-14-18)29-24(21)17-11-5-3-6-12-17/h3-16,23,29-30,33H,2H2,1H3.
What are the key properties of ethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate?
ethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate has a molecular weight of 469.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate is sourced from PubChem (CID 146163793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).