4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate

C19H19BrO4 — CID 91733678

IUPAC4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H19BrO4/c1-2-3-12-23-18(21)15-6-8-16(9-7-15)19(22)24-13-14-4-10-17(20)11-5-14/h4-11H,2-3,12-13H2,1H3
InChIKeyZTJWGIAOOMSSDP-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.76
Rot. Bonds7

About 4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate

4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate (PubChem CID 91733678) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is 4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
PubChem CID91733678
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H19BrO4/c1-2-3-12-23-18(21)15-6-8-16(9-7-15)19(22)24-13-14-4-10-17(20)11-5-14/h4-11H,2-3,12-13H2,1H3
InChIKeyZTJWGIAOOMSSDP-UHFFFAOYSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 4-bromobenzoate
CID 543643
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 70370086
butyl 4-(hydroxymethyl)benzoate
CID 54464600
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
benzyl 4-bromobenzoate
CID 603177
(4-bromophenyl)methyl 4-(methylamino)benzoate
CID 104698988
propan-2-yl 4-[(4-bromobenzoyl)oxymethyl]benzoate
CID 1305384
butyl 4-(2-oxoethyl)benzoate
CID 89220146
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
propyl 4-(4-bromophenyl)benzoate
CID 54182451

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate (CID 91733678) is 4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate is CCCCOC(=O)c1ccc(C(=O)OCc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate?
The InChIKey is ZTJWGIAOOMSSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4/c1-2-3-12-23-18(21)15-6-8-16(9-7-15)19(22)24-13-14-4-10-17(20)11-5-14/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate?
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate has a molecular weight of 391.26 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91733678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).