ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate

C31H27BrO5 — CID 121483698

IUPACethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate
SMILESCCCOc1ccc(C2(c3ccc(Br)cc3)C=Cc3c(C(=O)OCC)c(O)c4ccccc4c3O2)cc1
InChIInChI=1S/C31H27BrO5/c1-3-19-36-23-15-11-21(12-16-23)31(20-9-13-22(32)14-10-20)18-17-26-27(30(34)35-4-2)28(33)24-7-5-6-8-25(24)29(26)37-31/h5-18,33H,3-4,19H2,1-2H3
InChIKeyOPRPFWAIIYNICN-UHFFFAOYSA-N
MW559.46 g/mol
LogP7.62
Rot. Bonds7

About ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate

ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate (PubChem CID 121483698) has the molecular formula C31H27BrO5 and a molecular weight of 559.46 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate
PubChem CID121483698
Molecular FormulaC31H27BrO5
Molecular Weight559.46 g/mol
Exact Mass558.10
IUPAC Nameethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate
SMILESCCCOc1ccc(C2(c3ccc(Br)cc3)C=Cc3c(C(=O)OCC)c(O)c4ccccc4c3O2)cc1
InChIInChI=1S/C31H27BrO5/c1-3-19-36-23-15-11-21(12-16-23)31(20-9-13-22(32)14-10-20)18-17-26-27(30(34)35-4-2)28(33)24-7-5-6-8-25(24)29(26)37-31/h5-18,33H,3-4,19H2,1-2H3
InChIKeyOPRPFWAIIYNICN-UHFFFAOYSA-N
XLogP7.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.46
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate?
The IUPAC name of ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate (CID 121483698) is ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate is CCCOc1ccc(C2(c3ccc(Br)cc3)C=Cc3c(C(=O)OCC)c(O)c4ccccc4c3O2)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate?
The InChIKey is OPRPFWAIIYNICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrO5/c1-3-19-36-23-15-11-21(12-16-23)31(20-9-13-22(32)14-10-20)18-17-26-27(30(34)35-4-2)28(33)24-7-5-6-8-25(24)29(26)37-31/h5-18,33H,3-4,19H2,1-2H3.
What are the key properties of ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate?
ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate has a molecular weight of 559.46 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 121483698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).