2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate

C27H32BrNO6 — CID 155435681

IUPAC2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate
SMILESCCCCCCCC(=O)OCCN(CC(=O)OCC(=O)c1ccc(Br)cc1)C(=O)c1ccccc1
InChIInChI=1S/C27H32BrNO6/c1-2-3-4-5-9-12-25(31)34-18-17-29(27(33)22-10-7-6-8-11-22)19-26(32)35-20-24(30)21-13-15-23(28)16-14-21/h6-8,10-11,13-16H,2-5,9,12,17-20H2,1H3
InChIKeyUOCAWRICQOOEDW-UHFFFAOYSA-N
MW546.46 g/mol
LogP5.22
Rot. Bonds15

About 2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate

2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate (PubChem CID 155435681) has the molecular formula C27H32BrNO6 and a molecular weight of 546.46 g/mol. Its IUPAC name is 2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate.

Molecular Properties

Compound Name2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate
PubChem CID155435681
Molecular FormulaC27H32BrNO6
Molecular Weight546.46 g/mol
Exact Mass545.14
IUPAC Name2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate
SMILESCCCCCCCC(=O)OCCN(CC(=O)OCC(=O)c1ccc(Br)cc1)C(=O)c1ccccc1
InChIInChI=1S/C27H32BrNO6/c1-2-3-4-5-9-12-25(31)34-18-17-29(27(33)22-10-7-6-8-11-22)19-26(32)35-20-24(30)21-13-15-23(28)16-14-21/h6-8,10-11,13-16H,2-5,9,12,17-20H2,1H3
InChIKeyUOCAWRICQOOEDW-UHFFFAOYSA-N
XLogP5.22
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
phenacyl octadec-6-enoate
CID 71430261
[2-(4-bromophenyl)-2-oxoethyl] 2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 130415211
[2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate
CID 46209633
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
4-bromo-N,N-dipentylbenzamide
CID 4599077
phenacyl (3R)-3-dodecanoyloxytetradecanoate
CID 67359717
[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate
CID 71383015
[1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium
CID 176872451
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196

Frequently Asked Questions

What is the IUPAC name of 2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate?
The IUPAC name of 2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate (CID 155435681) is 2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate.
What is the SMILES notation for 2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate?
The canonical SMILES for 2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate is CCCCCCCC(=O)OCCN(CC(=O)OCC(=O)c1ccc(Br)cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate?
The InChIKey is UOCAWRICQOOEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrNO6/c1-2-3-4-5-9-12-25(31)34-18-17-29(27(33)22-10-7-6-8-11-22)19-26(32)35-20-24(30)21-13-15-23(28)16-14-21/h6-8,10-11,13-16H,2-5,9,12,17-20H2,1H3.
What are the key properties of 2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate?
2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate has a molecular weight of 546.46 g/mol, XLogP of 5.22, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate is sourced from PubChem (CID 155435681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).