1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene

C22H26Br4O5 — CID 101021543

IUPAC1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene
SMILESCOc1cc(CBr)c(CBr)cc1OCCOCCOc1cc(CBr)c(CBr)cc1OC
InChIInChI=1S/C22H26Br4O5/c1-27-19-7-15(11-23)17(13-25)9-21(19)30-5-3-29-4-6-31-22-10-18(14-26)16(12-24)8-20(22)28-2/h7-10H,3-6,11-14H2,1-2H3
InChIKeyAAHGXVWHZSWIES-UHFFFAOYSA-N
MW690.06 g/mol
LogP6.76
Rot. Bonds14

About 1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene

1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene (PubChem CID 101021543) has the molecular formula C22H26Br4O5 and a molecular weight of 690.06 g/mol. Its IUPAC name is 1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene
PubChem CID101021543
Molecular FormulaC22H26Br4O5
Molecular Weight690.06 g/mol
Exact Mass685.85
IUPAC Name1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene
SMILESCOc1cc(CBr)c(CBr)cc1OCCOCCOc1cc(CBr)c(CBr)cc1OC
InChIInChI=1S/C22H26Br4O5/c1-27-19-7-15(11-23)17(13-25)9-21(19)30-5-3-29-4-6-31-22-10-18(14-26)16(12-24)8-20(22)28-2/h7-10H,3-6,11-14H2,1-2H3
InChIKeyAAHGXVWHZSWIES-UHFFFAOYSA-N
XLogP6.76
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.06
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-bromoethoxy)ethoxy]-3-[2-[2-(3-methoxynaphthalen-2-yl)oxyethoxy]ethoxy]naphthalene
CID 11387346
1,2-bis(bromomethyl)-4,5-dipentoxybenzene
CID 141467744
4-(bromomethyl)-1-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490859
1-(bromomethyl)-2-(2-ethoxyethoxy)-4-methoxybenzene
CID 61267808
2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene
CID 43457293
5-(bromomethyl)-1,3-dimethoxy-2-[2-(3-methylbutoxy)ethoxy]benzene
CID 61484428
[4-[2-[2-ethyl-4,5-bis(hydroxymethyl)phenoxy]ethoxy]-2-(hydroxymethyl)-5-methoxyphenyl]methanol
CID 134578778
5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 52921450
[4-(hydroxymethyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanol
CID 86247130
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1,4-diiodo-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 67250875
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene?
The IUPAC name of 1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene (CID 101021543) is 1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene.
What is the SMILES notation for 1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene?
The canonical SMILES for 1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene is COc1cc(CBr)c(CBr)cc1OCCOCCOc1cc(CBr)c(CBr)cc1OC.
What is the InChIKey of 1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene?
The InChIKey is AAHGXVWHZSWIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Br4O5/c1-27-19-7-15(11-23)17(13-25)9-21(19)30-5-3-29-4-6-31-22-10-18(14-26)16(12-24)8-20(22)28-2/h7-10H,3-6,11-14H2,1-2H3.
What are the key properties of 1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene?
1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene has a molecular weight of 690.06 g/mol, XLogP of 6.76, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4,5-bis(bromomethyl)-2-methoxyphenoxy]ethoxy]ethoxy]-4,5-bis(bromomethyl)-2-methoxybenzene is sourced from PubChem (CID 101021543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).