3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol

C40H38Br2O5 — CID 123621610

IUPAC3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol
SMILESCC=C(CCOc1ccc(C(OCc2cccc(O)c2)(c2ccccc2)c2ccc(OC)cc2)cc1)COc1ccc(Br)c(CBr)c1
InChIInChI=1S/C40H38Br2O5/c1-3-29(27-46-38-20-21-39(42)31(25-38)26-41)22-23-45-37-18-14-34(15-19-37)40(32-9-5-4-6-10-32,33-12-16-36(44-2)17-13-33)47-28-30-8-7-11-35(43)24-30/h3-21,24-25,43H,22-23,26-28H2,1-2H3
InChIKeyPZAKJHAAUSZRLA-UHFFFAOYSA-N
MW758.55 g/mol
LogP10.36
Rot. Bonds15

About 3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol

3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol (PubChem CID 123621610) has the molecular formula C40H38Br2O5 and a molecular weight of 758.55 g/mol. Its IUPAC name is 3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol.

Molecular Properties

Compound Name3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol
PubChem CID123621610
Molecular FormulaC40H38Br2O5
Molecular Weight758.55 g/mol
Exact Mass756.11
IUPAC Name3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol
SMILESCC=C(CCOc1ccc(C(OCc2cccc(O)c2)(c2ccccc2)c2ccc(OC)cc2)cc1)COc1ccc(Br)c(CBr)c1
InChIInChI=1S/C40H38Br2O5/c1-3-29(27-46-38-20-21-39(42)31(25-38)26-41)22-23-45-37-18-14-34(15-19-37)40(32-9-5-4-6-10-32,33-12-16-36(44-2)17-13-33)47-28-30-8-7-11-35(43)24-30/h3-21,24-25,43H,22-23,26-28H2,1-2H3
InChIKeyPZAKJHAAUSZRLA-UHFFFAOYSA-N
XLogP10.36
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.55
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]phenol
CID 56614501
[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-(hydroxymethyl)-2-pyridinyl]methanol
CID 68665796
1-bromo-2-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 104648132
3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline
CID 53469286
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
1-methoxy-4-[(4-methoxyphenyl)-phenyl-[3-[3-(4-phenylmethoxybutoxy)propoxy]propoxy]methyl]benzene
CID 175834590
3-[(2-bromo-4-methoxyphenyl)methoxy]phenol
CID 117221199
3-[2-(4-methoxyphenyl)ethyl]phenol
CID 71375357
(1S)-1-[3-[(2-bromo-5-methoxyphenyl)methoxy]phenyl]ethanol
CID 65323262
1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene
CID 83157625
3-[[4-(2-methylbutan-2-yl)phenoxy]methyl]phenol
CID 70563194
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol?
The IUPAC name of 3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol (CID 123621610) is 3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol.
What is the SMILES notation for 3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol?
The canonical SMILES for 3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol is CC=C(CCOc1ccc(C(OCc2cccc(O)c2)(c2ccccc2)c2ccc(OC)cc2)cc1)COc1ccc(Br)c(CBr)c1.
What is the InChIKey of 3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol?
The InChIKey is PZAKJHAAUSZRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38Br2O5/c1-3-29(27-46-38-20-21-39(42)31(25-38)26-41)22-23-45-37-18-14-34(15-19-37)40(32-9-5-4-6-10-32,33-12-16-36(44-2)17-13-33)47-28-30-8-7-11-35(43)24-30/h3-21,24-25,43H,22-23,26-28H2,1-2H3.
What are the key properties of 3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol?
3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol has a molecular weight of 758.55 g/mol, XLogP of 10.36, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[3-[[4-bromo-3-(bromomethyl)phenoxy]methyl]pent-3-enoxy]phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]phenol is sourced from PubChem (CID 123621610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).