ethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate

C29H25BrO2 — CID 3828041

IUPACethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate
SMILESCCOC(=O)CCc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)cc1-c1ccccc1
InChIInChI=1S/C29H25BrO2/c1-2-32-29(31)18-17-26-27(22-9-5-3-6-10-22)19-24(21-13-15-25(30)16-14-21)20-28(26)23-11-7-4-8-12-23/h3-16,19-20H,2,17-18H2,1H3
InChIKeyCUXPLOKWVYOLAZ-UHFFFAOYSA-N
MW485.42 g/mol
LogP7.95
Rot. Bonds7

About ethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate

ethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate (PubChem CID 3828041) has the molecular formula C29H25BrO2 and a molecular weight of 485.42 g/mol. Its IUPAC name is ethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate
PubChem CID3828041
Molecular FormulaC29H25BrO2
Molecular Weight485.42 g/mol
Exact Mass484.10
IUPAC Nameethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate
SMILESCCOC(=O)CCc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)cc1-c1ccccc1
InChIInChI=1S/C29H25BrO2/c1-2-32-29(31)18-17-26-27(22-9-5-3-6-10-22)19-24(21-13-15-25(30)16-14-21)20-28(26)23-11-7-4-8-12-23/h3-16,19-20H,2,17-18H2,1H3
InChIKeyCUXPLOKWVYOLAZ-UHFFFAOYSA-N
XLogP7.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.42
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 5-(2-fluoro-4-phenylphenyl)pentanoate
CID 160730558
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 2-[3-(4-bromophenyl)cyclopenta[c]pyran-1-yl]acetate
CID 70609619
ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473835
diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate
CID 44887846
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate?
The IUPAC name of ethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate (CID 3828041) is ethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate is CCOC(=O)CCc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)cc1-c1ccccc1.
What is the InChIKey of ethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate?
The InChIKey is CUXPLOKWVYOLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrO2/c1-2-32-29(31)18-17-26-27(22-9-5-3-6-10-22)19-24(21-13-15-25(30)16-14-21)20-28(26)23-11-7-4-8-12-23/h3-16,19-20H,2,17-18H2,1H3.
What are the key properties of ethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate?
ethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate has a molecular weight of 485.42 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-bromophenyl)-2,6-diphenylphenyl]propanoate is sourced from PubChem (CID 3828041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).