ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate

C35H34BrNO4 — CID 122413097

IUPACethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate
SMILESCCCOc1ccc(C2(c3ccc(Br)cc3)C=Cc3c(C(=O)OCC)c(N4CCCC4)c4ccccc4c3O2)cc1
InChIInChI=1S/C35H34BrNO4/c1-3-23-40-27-17-13-25(14-18-27)35(24-11-15-26(36)16-12-24)20-19-30-31(34(38)39-4-2)32(37-21-7-8-22-37)28-9-5-6-10-29(28)33(30)41-35/h5-6,9-20H,3-4,7-8,21-23H2,1-2H3
InChIKeyIKIXLCXTUDQTGL-UHFFFAOYSA-N
MW612.56 g/mol
LogP8.52
Rot. Bonds8

About ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate

ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate (PubChem CID 122413097) has the molecular formula C35H34BrNO4 and a molecular weight of 612.56 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate
PubChem CID122413097
Molecular FormulaC35H34BrNO4
Molecular Weight612.56 g/mol
Exact Mass611.17
IUPAC Nameethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate
SMILESCCCOc1ccc(C2(c3ccc(Br)cc3)C=Cc3c(C(=O)OCC)c(N4CCCC4)c4ccccc4c3O2)cc1
InChIInChI=1S/C35H34BrNO4/c1-3-23-40-27-17-13-25(14-18-27)35(24-11-15-26(36)16-12-24)20-19-30-31(34(38)39-4-2)32(37-21-7-8-22-37)28-9-5-6-10-29(28)33(30)41-35/h5-6,9-20H,3-4,7-8,21-23H2,1-2H3
InChIKeyIKIXLCXTUDQTGL-UHFFFAOYSA-N
XLogP8.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.56
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate?
The IUPAC name of ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate (CID 122413097) is ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate is CCCOc1ccc(C2(c3ccc(Br)cc3)C=Cc3c(C(=O)OCC)c(N4CCCC4)c4ccccc4c3O2)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate?
The InChIKey is IKIXLCXTUDQTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BrNO4/c1-3-23-40-27-17-13-25(14-18-27)35(24-11-15-26(36)16-12-24)20-19-30-31(34(38)39-4-2)32(37-21-7-8-22-37)28-9-5-6-10-29(28)33(30)41-35/h5-6,9-20H,3-4,7-8,21-23H2,1-2H3.
What are the key properties of ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate?
ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate has a molecular weight of 612.56 g/mol, XLogP of 8.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 122413097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).