ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate

C39H34O5 — CID 145126589

IUPACethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate
SMILESCCCOc1ccc(C2(c3ccc(-c4ccccc4)cc3)C=Cc3c(C(=O)OCC)c(CC=O)c4ccccc4c3O2)cc1
InChIInChI=1S/C39H34O5/c1-3-26-43-31-20-18-30(19-21-31)39(29-16-14-28(15-17-29)27-10-6-5-7-11-27)24-22-35-36(38(41)42-4-2)33(23-25-40)32-12-8-9-13-34(32)37(35)44-39/h5-22,24-25H,3-4,23,26H2,1-2H3
InChIKeyUKCOXUNDFULDPH-UHFFFAOYSA-N
MW582.70 g/mol
LogP8.56
Rot. Bonds10

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

ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate (PubChem CID 145126589) has the molecular formula C39H34O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate
PubChem CID145126589
Molecular FormulaC39H34O5
Molecular Weight582.70 g/mol
Exact Mass582.24
IUPAC Nameethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate
SMILESCCCOc1ccc(C2(c3ccc(-c4ccccc4)cc3)C=Cc3c(C(=O)OCC)c(CC=O)c4ccccc4c3O2)cc1
InChIInChI=1S/C39H34O5/c1-3-26-43-31-20-18-30(19-21-31)39(29-16-14-28(15-17-29)27-10-6-5-7-11-27)24-22-35-36(38(41)42-4-2)33(23-25-40)32-12-8-9-13-34(32)37(35)44-39/h5-22,24-25H,3-4,23,26H2,1-2H3
InChIKeyUKCOXUNDFULDPH-UHFFFAOYSA-N
XLogP8.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate
CID 121483698
ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate
CID 122413097
ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate
CID 18316931
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
methyl 6-[2-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]acetyl]oxy-2-(4-methylphenyl)-2-phenylbenzo[h]chromene-5-carboxylate
CID 158941285
methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate
CID 18916132
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
cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate
CID 15539229
methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate
CID 15332725
methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate
CID 22412475

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate?
The IUPAC name of ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate (CID 145126589) is ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate.
What is the SMILES notation for ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate?
The canonical SMILES for ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate is CCCOc1ccc(C2(c3ccc(-c4ccccc4)cc3)C=Cc3c(C(=O)OCC)c(CC=O)c4ccccc4c3O2)cc1.
What is the InChIKey of ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate?
The InChIKey is UKCOXUNDFULDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O5/c1-3-26-43-31-20-18-30(19-21-31)39(29-16-14-28(15-17-29)27-10-6-5-7-11-27)24-22-35-36(38(41)42-4-2)33(23-25-40)32-12-8-9-13-34(32)37(35)44-39/h5-22,24-25H,3-4,23,26H2,1-2H3.
What are the key properties of ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate?
ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 8.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate is sourced from PubChem (CID 145126589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).