ethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate

C29H24Br2O2 — CID 50900000

IUPACethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate
SMILESCCOC(=O)c1c(C)c(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)c(C)c1-c1ccccc1
InChIInChI=1S/C29H24Br2O2/c1-4-33-29(32)28-19(3)26(22-12-16-24(31)17-13-22)25(21-10-14-23(30)15-11-21)18(2)27(28)20-8-6-5-7-9-20/h5-17H,4H2,1-3H3
InChIKeyORAYOGFORJIQPC-UHFFFAOYSA-N
MW564.32 g/mol
LogP9.01
Rot. Bonds5

About ethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate

ethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate (PubChem CID 50900000) has the molecular formula C29H24Br2O2 and a molecular weight of 564.32 g/mol. Its IUPAC name is ethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate.

Molecular Properties

Compound Nameethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate
PubChem CID50900000
Molecular FormulaC29H24Br2O2
Molecular Weight564.32 g/mol
Exact Mass562.01
IUPAC Nameethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate
SMILESCCOC(=O)c1c(C)c(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)c(C)c1-c1ccccc1
InChIInChI=1S/C29H24Br2O2/c1-4-33-29(32)28-19(3)26(22-12-16-24(31)17-13-22)25(21-10-14-23(30)15-11-21)18(2)27(28)20-8-6-5-7-9-20/h5-17H,4H2,1-3H3
InChIKeyORAYOGFORJIQPC-UHFFFAOYSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.32
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
Ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 11057350
2-Bromo-6-methoxycarbonylnaphthalene
CID 854134
Methyl 2-[4-(4-bromophenyl)phenyl]benzoate
CID 10570967
dimethyl (1S,4aS,10aR)-7-bromo-1,4a-dimethyl-2,3,4,10a-tetrahydrophenanthrene-1,6-dicarboxylate
CID 44362212
[1,1'-Biphenyl]-4-carboxylicacid, 4'-bromo-, methyl ester
CID 737627
2-[2-[2-[4-[3-(4-Bromophenyl)propanoyl]phenyl]acetyl]phenyl]benzoic acid
CID 464238
5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one
CID 54677146
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-bromobenzoate
CID 76322628
Ethyl 4'-bromo[1,1'-biphenyl]-3-carboxylate
CID 102286933
Ethyl 2,4,6-triphenylbenzoate
CID 3541567
9-Anthracenylmethyl 2,4,6-trimethylbenzoate
CID 4402040

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate?
The IUPAC name of ethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate (CID 50900000) is ethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate.
What is the SMILES notation for ethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate?
The canonical SMILES for ethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate is CCOC(=O)c1c(C)c(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)c(C)c1-c1ccccc1.
What is the InChIKey of ethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate?
The InChIKey is ORAYOGFORJIQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Br2O2/c1-4-33-29(32)28-19(3)26(22-12-16-24(31)17-13-22)25(21-10-14-23(30)15-11-21)18(2)27(28)20-8-6-5-7-9-20/h5-17H,4H2,1-3H3.
What are the key properties of ethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate?
ethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate has a molecular weight of 564.32 g/mol, XLogP of 9.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-bis(4-bromophenyl)-2,5-dimethyl-6-phenylbenzoate is sourced from PubChem (CID 50900000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).