1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene

C21H26Br2O4 — CID 70224687

IUPAC1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene
SMILESCCCCC(Oc1ccccc1OCCBr)Oc1ccccc1OCCBr
InChIInChI=1S/C21H26Br2O4/c1-2-3-12-21(26-19-10-6-4-8-17(19)24-15-13-22)27-20-11-7-5-9-18(20)25-16-14-23/h4-11,21H,2-3,12-16H2,1H3
InChIKeyRQWLWDBLACXCPP-UHFFFAOYSA-N
MW502.24 g/mol
LogP6.21
Rot. Bonds13

About 1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene

1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene (PubChem CID 70224687) has the molecular formula C21H26Br2O4 and a molecular weight of 502.24 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene.

Molecular Properties

Compound Name1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene
PubChem CID70224687
Molecular FormulaC21H26Br2O4
Molecular Weight502.24 g/mol
Exact Mass500.02
IUPAC Name1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene
SMILESCCCCC(Oc1ccccc1OCCBr)Oc1ccccc1OCCBr
InChIInChI=1S/C21H26Br2O4/c1-2-3-12-21(26-19-10-6-4-8-17(19)24-15-13-22)27-20-11-7-5-9-18(20)25-16-14-23/h4-11,21H,2-3,12-16H2,1H3
InChIKeyRQWLWDBLACXCPP-UHFFFAOYSA-N
XLogP6.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.24
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
CID 15369029
2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate
CID 10651797
1-butoxy-2-[(E)-pent-3-en-2-yl]oxybenzene
CID 70308212
2-(2-propoxyphenoxy)hexanoic acid
CID 113373450
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
1,2-di(octan-3-yloxy)benzene
CID 168861859
1,2-bis[2-(2-butoxyethoxy)ethoxy]benzene
CID 12693817
1,2-bis[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]benzene
CID 118036044
1-(bromomethyl)-2-(3-methylbutoxy)benzene
CID 43141565
2-(2-propoxyphenoxy)hexadecanoic acid
CID 175401560
ethane;1-methyl-2-pentoxybenzene
CID 143283195

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene?
The IUPAC name of 1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene (CID 70224687) is 1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene.
What is the SMILES notation for 1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene?
The canonical SMILES for 1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene is CCCCC(Oc1ccccc1OCCBr)Oc1ccccc1OCCBr.
What is the InChIKey of 1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene?
The InChIKey is RQWLWDBLACXCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Br2O4/c1-2-3-12-21(26-19-10-6-4-8-17(19)24-15-13-22)27-20-11-7-5-9-18(20)25-16-14-23/h4-11,21H,2-3,12-16H2,1H3.
What are the key properties of 1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene?
1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene has a molecular weight of 502.24 g/mol, XLogP of 6.21, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene is sourced from PubChem (CID 70224687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).