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

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Related Compounds

ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate
CID 122413097
ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate
CID 145126589
methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 67813915
4-O-[2-[2,2-bis(4-methoxyphenyl)-6-phenylbenzo[h]chromene-5-carbonyl]oxyethyl] 1-O-[2-[3-[[dimethyl(propyl)silyl]oxy-dimethylsilyl]propoxy]ethyl] butanedioate
CID 58309308
methyl 2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-6-[2-(2-methylprop-2-enylperoxy)ethoxy]-2-phenylbenzo[h]chromene-5-carboxylate
CID 166731002
CID 91465610
CID 91465610
5-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 168851688
5-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306975
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
CID 20579945
CID 20579945
methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate
CID 18916132
cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate
CID 15539229

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).