10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate

C21H31BrO5 — CID 91740180

IUPAC10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C21H31BrO5/c1-2-15-26-20(23)9-7-5-3-4-6-8-10-21(24)27-17-16-25-19-13-11-18(22)12-14-19/h11-14H,2-10,15-17H2,1H3
InChIKeySFUYCLVFQIBUCJ-UHFFFAOYSA-N
MW443.38 g/mol
LogP5.45
Rot. Bonds15

About 10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate

10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate (PubChem CID 91740180) has the molecular formula C21H31BrO5 and a molecular weight of 443.38 g/mol. Its IUPAC name is 10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate.

Molecular Properties

Compound Name10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate
PubChem CID91740180
Molecular FormulaC21H31BrO5
Molecular Weight443.38 g/mol
Exact Mass442.14
IUPAC Name10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C21H31BrO5/c1-2-15-26-20(23)9-7-5-3-4-6-8-10-21(24)27-17-16-25-19-13-11-18(22)12-14-19/h11-14H,2-10,15-17H2,1H3
InChIKeySFUYCLVFQIBUCJ-UHFFFAOYSA-N
XLogP5.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.38
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate
CID 8860174
4-O-(4-bromophenyl) 1-O-propyl butanedioate
CID 91702581
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate
CID 59839504
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328
(4-bromophenyl) 4-(4-bromophenoxy)butanoate
CID 14661638
5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727911
2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate
CID 3022294

Frequently Asked Questions

What is the IUPAC name of 10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate?
The IUPAC name of 10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate (CID 91740180) is 10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate.
What is the SMILES notation for 10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate?
The canonical SMILES for 10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate is CCCOC(=O)CCCCCCCCC(=O)OCCOc1ccc(Br)cc1.
What is the InChIKey of 10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate?
The InChIKey is SFUYCLVFQIBUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrO5/c1-2-15-26-20(23)9-7-5-3-4-6-8-10-21(24)27-17-16-25-19-13-11-18(22)12-14-19/h11-14H,2-10,15-17H2,1H3.
What are the key properties of 10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate?
10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate has a molecular weight of 443.38 g/mol, XLogP of 5.45, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate is sourced from PubChem (CID 91740180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).