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

C28H21NO5 — CID 146163882

IUPACethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(-c2ccccc2)c1-c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C28H21NO5/c1-2-33-27(31)22-21(23-26(30)19-15-9-10-16-20(19)34-28(23)32)24(17-11-5-3-6-12-17)29-25(22)18-13-7-4-8-14-18/h3-16,29-30H,2H2,1H3
InChIKeyKVDODSIQUJFHCV-UHFFFAOYSA-N
MW451.48 g/mol
LogP6.00
Rot. Bonds5

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

ethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate (PubChem CID 146163882) has the molecular formula C28H21NO5 and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
PubChem CID146163882
Molecular FormulaC28H21NO5
Molecular Weight451.48 g/mol
Exact Mass451.14
IUPAC Nameethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(-c2ccccc2)c1-c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C28H21NO5/c1-2-33-27(31)22-21(23-26(30)19-15-9-10-16-20(19)34-28(23)32)24(17-11-5-3-6-12-17)29-25(22)18-13-7-4-8-14-18/h3-16,29-30H,2H2,1H3
InChIKeyKVDODSIQUJFHCV-UHFFFAOYSA-N
XLogP6.00
TPSA92.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,5-dimethyl-4-(2-phenyl-1H-indol-3-yl)furan-3-carboxylate
CID 10406161
ethyl 4-oxo-3-phenyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate
CID 53377063
ethyl 1-methyl-3-oxo-[1]benzofuro[3,2-f]chromene-2-carboxylate
CID 11594938
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
ethyl 4-hydroxy-5-methyl-2-phenylfuran-3-carboxylate
CID 117059608
ethyl 2-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1,3-dihydropyrrole-4-carboxylate
CID 146163793
ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate
CID 170872042
ethyl 2-ethyl-5-methyl-6-oxo-4-phenylpyran-3-carboxylate
CID 101231625
ethyl 6-(4-fluorophenyl)-2-hydroxy-3,4-diphenylbenzoate
CID 132550879
ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
4-hydroxy-3-methylchromen-2-one
CID 54687016

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate (CID 146163882) is ethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)[nH]c(-c2ccccc2)c1-c1c(O)c2ccccc2oc1=O.
What is the InChIKey of ethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate?
The InChIKey is KVDODSIQUJFHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO5/c1-2-33-27(31)22-21(23-26(30)19-15-9-10-16-20(19)34-28(23)32)24(17-11-5-3-6-12-17)29-25(22)18-13-7-4-8-14-18/h3-16,29-30H,2H2,1H3.
What are the key properties of ethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate?
ethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxy-2-oxochromen-3-yl)-2,5-diphenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 146163882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).