ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate

C32H28Br2O4 — CID 164738608

IUPACethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate
SMILESCCOC(=O)c1cc(C2(c3ccc(O)c(CC)c3)c3cc(Br)c(C)cc3-c3cc(C)c(Br)cc32)ccc1O
InChIInChI=1S/C32H28Br2O4/c1-5-19-13-20(7-9-29(19)35)32(21-8-10-30(36)24(14-21)31(37)38-6-2)25-15-27(33)17(3)11-22(25)23-12-18(4)28(34)16-26(23)32/h7-16,35-36H,5-6H2,1-4H3
InChIKeyBTLFDZXOYLFLBJ-UHFFFAOYSA-N
MW636.38 g/mol
LogP8.34
Rot. Bonds5

About ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate

ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate (PubChem CID 164738608) has the molecular formula C32H28Br2O4 and a molecular weight of 636.38 g/mol. Its IUPAC name is ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate
PubChem CID164738608
Molecular FormulaC32H28Br2O4
Molecular Weight636.38 g/mol
Exact Mass634.04
IUPAC Nameethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate
SMILESCCOC(=O)c1cc(C2(c3ccc(O)c(CC)c3)c3cc(Br)c(C)cc3-c3cc(C)c(Br)cc32)ccc1O
InChIInChI=1S/C32H28Br2O4/c1-5-19-13-20(7-9-29(19)35)32(21-8-10-30(36)24(14-21)31(37)38-6-2)25-15-27(33)17(3)11-22(25)23-12-18(4)28(34)16-26(23)32/h7-16,35-36H,5-6H2,1-4H3
InChIKeyBTLFDZXOYLFLBJ-UHFFFAOYSA-N
XLogP8.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.38
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate with MolForge

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Related Compounds

ethyl 5-[2,7-dibromo-9-[3-ethoxycarbonyl-4-(3-ethoxypropoxy)phenyl]fluoren-9-yl]-2-hydroxybenzoate
CID 169075336
ethyl 2-hydroxy-5-sulfamoylbenzoate
CID 21312229
ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 23660222
1-[5-[9-[3-acetyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,7-dibromo-3,6-dimethylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]ethanone
CID 165057802
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 4-bromo-2-formyl-5-methylbenzoate
CID 171010216
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
CID 69118928
ethyl 5-benzoyloxy-2-hydroxybenzoate
CID 18544052
ethyl 2-bromo-4-fluoro-5-hydroxybenzoate
CID 131016117

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate?
The IUPAC name of ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate (CID 164738608) is ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate?
The canonical SMILES for ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate is CCOC(=O)c1cc(C2(c3ccc(O)c(CC)c3)c3cc(Br)c(C)cc3-c3cc(C)c(Br)cc32)ccc1O.
What is the InChIKey of ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate?
The InChIKey is BTLFDZXOYLFLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Br2O4/c1-5-19-13-20(7-9-29(19)35)32(21-8-10-30(36)24(14-21)31(37)38-6-2)25-15-27(33)17(3)11-22(25)23-12-18(4)28(34)16-26(23)32/h7-16,35-36H,5-6H2,1-4H3.
What are the key properties of ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate?
ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate has a molecular weight of 636.38 g/mol, XLogP of 8.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2,7-dibromo-9-(3-ethyl-4-hydroxyphenyl)-3,6-dimethylfluoren-9-yl]-2-hydroxybenzoate is sourced from PubChem (CID 164738608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).