ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate

C34H26O3 — CID 18316931

IUPACethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2c(c3ccccc13)OC(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C34H26O3/c1-2-36-33(35)31-27-20-12-13-21-28(27)32-29(30(31)24-14-6-3-7-15-24)22-23-34(37-32,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-23H,2H2,1H3
InChIKeyMSFZFJSOPDDUDL-UHFFFAOYSA-N
MW482.58 g/mol
LogP8.03
Rot. Bonds5

About ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate

ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate (PubChem CID 18316931) has the molecular formula C34H26O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate
PubChem CID18316931
Molecular FormulaC34H26O3
Molecular Weight482.58 g/mol
Exact Mass482.19
IUPAC Nameethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c2c(c3ccccc13)OC(c1ccccc1)(c1ccccc1)C=C2
InChIInChI=1S/C34H26O3/c1-2-36-33(35)31-27-20-12-13-21-28(27)32-29(30(31)24-14-6-3-7-15-24)22-23-34(37-32,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-23H,2H2,1H3
InChIKeyMSFZFJSOPDDUDL-UHFFFAOYSA-N
XLogP8.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate
CID 145126589
ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate
CID 121483698
methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate
CID 18916132
CID 91465610
CID 91465610
methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate
CID 22412475
methyl 6-ethoxy-2,2-bis(4-methoxyphenyl)benzo[h]chromene-5-carboxylate
CID 67813915
cyclopropyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate
CID 15539229
ethyl 2-(4-bromophenyl)-2-(4-propoxyphenyl)-6-pyrrolidin-1-ylbenzo[h]chromene-5-carboxylate
CID 122413097
methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate
CID 58274171
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
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
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate?
The IUPAC name of ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate (CID 18316931) is ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate.
What is the SMILES notation for ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate?
The canonical SMILES for ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate is CCOC(=O)c1c(-c2ccccc2)c2c(c3ccccc13)OC(c1ccccc1)(c1ccccc1)C=C2.
What is the InChIKey of ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate?
The InChIKey is MSFZFJSOPDDUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O3/c1-2-36-33(35)31-27-20-12-13-21-28(27)32-29(30(31)24-14-6-3-7-15-24)22-23-34(37-32,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-23H,2H2,1H3.
What are the key properties of ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate?
ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate is sourced from PubChem (CID 18316931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).