1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone

C30H42Br2O10 — CID 123752712

IUPAC1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone
SMILESO=C(c1ccc(OCCOCCOCCOCCBr)cc1)C(O)c1ccc(OCCOCCOCCOCCBr)cc1
InChIInChI=1S/C30H42Br2O10/c31-9-11-35-13-15-37-17-19-39-21-23-41-27-5-1-25(2-6-27)29(33)30(34)26-3-7-28(8-4-26)42-24-22-40-20-18-38-16-14-36-12-10-32/h1-8,29,33H,9-24H2
InChIKeyIOABBKFISHNLNY-UHFFFAOYSA-N
MW722.46 g/mol
LogP4.25
Rot. Bonds27

About 1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone

1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone (PubChem CID 123752712) has the molecular formula C30H42Br2O10 and a molecular weight of 722.46 g/mol. Its IUPAC name is 1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone
PubChem CID123752712
Molecular FormulaC30H42Br2O10
Molecular Weight722.46 g/mol
Exact Mass720.11
IUPAC Name1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone
SMILESO=C(c1ccc(OCCOCCOCCOCCBr)cc1)C(O)c1ccc(OCCOCCOCCOCCBr)cc1
InChIInChI=1S/C30H42Br2O10/c31-9-11-35-13-15-37-17-19-39-21-23-41-27-5-1-25(2-6-27)29(33)30(34)26-3-7-28(8-4-26)42-24-22-40-20-18-38-16-14-36-12-10-32/h1-8,29,33H,9-24H2
InChIKeyIOABBKFISHNLNY-UHFFFAOYSA-N
XLogP4.25
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

1-bromo-4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 146502116
2-[4-(2-hydroxy-2-phenylacetyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 153322915
ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate
CID 22459007
2-hydroxy-1,2-bis(4-hydroxyphenyl)ethanone
CID 15792828
methyl 2-hydroxy-2-[4-(2-methoxyethoxy)phenyl]acetate
CID 117353011
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
2-[4-(2-bromoethyl)phenyl]-2-hydroxy-1-phenylethanone
CID 86260257
2-[4-(dimethylamino)phenyl]-2-hydroxy-1-(4-methoxyphenyl)ethanone
CID 23319775
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
1-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-4-octoxybenzene
CID 71377683
ethane;2-hydroxy-2-methyl-1-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-one
CID 144680496
2-bromo-1-[4-(2-fluoroethoxy)phenyl]propan-1-one
CID 102547206

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone?
The IUPAC name of 1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone (CID 123752712) is 1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone?
The canonical SMILES for 1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone is O=C(c1ccc(OCCOCCOCCOCCBr)cc1)C(O)c1ccc(OCCOCCOCCOCCBr)cc1.
What is the InChIKey of 1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone?
The InChIKey is IOABBKFISHNLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42Br2O10/c31-9-11-35-13-15-37-17-19-39-21-23-41-27-5-1-25(2-6-27)29(33)30(34)26-3-7-28(8-4-26)42-24-22-40-20-18-38-16-14-36-12-10-32/h1-8,29,33H,9-24H2.
What are the key properties of 1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone?
1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone has a molecular weight of 722.46 g/mol, XLogP of 4.25, 27 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 123752712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).