ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate

C22H27BrO3 — CID 67341340

IUPACethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate
SMILESCCCCCCC(O)(c1ccc(Br)cc1)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C22H27BrO3/c1-3-5-6-7-16-22(25,19-12-14-20(23)15-13-19)18-10-8-17(9-11-18)21(24)26-4-2/h8-15,25H,3-7,16H2,1-2H3
InChIKeyVWEAXRMWZDRGER-UHFFFAOYSA-N
MW419.36 g/mol
LogP5.83
Rot. Bonds9

About ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate

ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate (PubChem CID 67341340) has the molecular formula C22H27BrO3 and a molecular weight of 419.36 g/mol. Its IUPAC name is ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate
PubChem CID67341340
Molecular FormulaC22H27BrO3
Molecular Weight419.36 g/mol
Exact Mass418.11
IUPAC Nameethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate
SMILESCCCCCCC(O)(c1ccc(Br)cc1)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C22H27BrO3/c1-3-5-6-7-16-22(25,19-12-14-20(23)15-13-19)18-10-8-17(9-11-18)21(24)26-4-2/h8-15,25H,3-7,16H2,1-2H3
InChIKeyVWEAXRMWZDRGER-UHFFFAOYSA-N
XLogP5.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
ethyl 4-octylbenzoate
CID 19591720
5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin
CID 141056830
ethyl 4-(1,1-dihydroxypropyl)benzoate
CID 23448643
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
tridecyl 4-tert-butylbenzoate
CID 91724016
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
tridecan-5-yl 4-bromobenzoate
CID 603242
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate?
The IUPAC name of ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate (CID 67341340) is ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate.
What is the SMILES notation for ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate?
The canonical SMILES for ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate is CCCCCCC(O)(c1ccc(Br)cc1)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate?
The InChIKey is VWEAXRMWZDRGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrO3/c1-3-5-6-7-16-22(25,19-12-14-20(23)15-13-19)18-10-8-17(9-11-18)21(24)26-4-2/h8-15,25H,3-7,16H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate?
ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate has a molecular weight of 419.36 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate is sourced from PubChem (CID 67341340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).