(3-hexanoyloxyphenyl) 3-bromobenzoate

C19H19BrO4 — CID 91728311

IUPAC(3-hexanoyloxyphenyl) 3-bromobenzoate
SMILESCCCCCC(=O)Oc1cccc(OC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C19H19BrO4/c1-2-3-4-11-18(21)23-16-9-6-10-17(13-16)24-19(22)14-7-5-8-15(20)12-14/h5-10,12-13H,2-4,11H2,1H3
InChIKeyHONOUSKDLVGAHV-UHFFFAOYSA-N
MW391.26 g/mol
LogP5.15
Rot. Bonds7

About (3-hexanoyloxyphenyl) 3-bromobenzoate

(3-hexanoyloxyphenyl) 3-bromobenzoate (PubChem CID 91728311) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is (3-hexanoyloxyphenyl) 3-bromobenzoate.

Molecular Properties

Compound Name(3-hexanoyloxyphenyl) 3-bromobenzoate
PubChem CID91728311
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name(3-hexanoyloxyphenyl) 3-bromobenzoate
SMILESCCCCCC(=O)Oc1cccc(OC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C19H19BrO4/c1-2-3-4-11-18(21)23-16-9-6-10-17(13-16)24-19(22)14-7-5-8-15(20)12-14/h5-10,12-13H,2-4,11H2,1H3
InChIKeyHONOUSKDLVGAHV-UHFFFAOYSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.26
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-pentanoyloxyphenyl) hexanoate
CID 91704636
(3-pentanoyloxyphenyl) pyridine-4-carboxylate
CID 91734959
(3-carbonochloridoylphenyl) undecanoate
CID 141114189
(2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate
CID 23038865
(3-ethylphenyl) nonanoate
CID 91711448
3-pentanoyloxybenzoic acid
CID 54854776
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
1-(3-bromophenyl)dodecan-1-one
CID 146009457
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784

Frequently Asked Questions

What is the IUPAC name of (3-hexanoyloxyphenyl) 3-bromobenzoate?
The IUPAC name of (3-hexanoyloxyphenyl) 3-bromobenzoate (CID 91728311) is (3-hexanoyloxyphenyl) 3-bromobenzoate.
What is the SMILES notation for (3-hexanoyloxyphenyl) 3-bromobenzoate?
The canonical SMILES for (3-hexanoyloxyphenyl) 3-bromobenzoate is CCCCCC(=O)Oc1cccc(OC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of (3-hexanoyloxyphenyl) 3-bromobenzoate?
The InChIKey is HONOUSKDLVGAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4/c1-2-3-4-11-18(21)23-16-9-6-10-17(13-16)24-19(22)14-7-5-8-15(20)12-14/h5-10,12-13H,2-4,11H2,1H3.
What are the key properties of (3-hexanoyloxyphenyl) 3-bromobenzoate?
(3-hexanoyloxyphenyl) 3-bromobenzoate has a molecular weight of 391.26 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexanoyloxyphenyl) 3-bromobenzoate is sourced from PubChem (CID 91728311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).