1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene

C50H53BrO7 — CID 139633696

IUPAC1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
SMILESCOc1ccc(C(OCC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OCCCCCBr)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C50H53BrO7/c1-52-44-26-18-40(19-27-44)49(38-14-8-5-9-15-38,41-20-28-45(53-2)29-21-41)57-36-48(56-35-13-7-12-34-51)37-58-50(39-16-10-6-11-17-39,42-22-30-46(54-3)31-23-42)43-24-32-47(55-4)33-25-43/h5-6,8-11,14-33,48H,7,12-13,34-37H2,1-4H3
InChIKeyHVXWOJOAOBPIPP-UHFFFAOYSA-N
MW845.87 g/mol
LogP10.99
Rot. Bonds22

About 1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene

1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene (PubChem CID 139633696) has the molecular formula C50H53BrO7 and a molecular weight of 845.87 g/mol. Its IUPAC name is 1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
PubChem CID139633696
Molecular FormulaC50H53BrO7
Molecular Weight845.87 g/mol
Exact Mass844.30
IUPAC Name1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
SMILESCOc1ccc(C(OCC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OCCCCCBr)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C50H53BrO7/c1-52-44-26-18-40(19-27-44)49(38-14-8-5-9-15-38,41-20-28-45(53-2)29-21-41)57-36-48(56-35-13-7-12-34-51)37-58-50(39-16-10-6-11-17-39,42-22-30-46(54-3)31-23-42)43-24-32-47(55-4)33-25-43/h5-6,8-11,14-33,48H,7,12-13,34-37H2,1-4H3
InChIKeyHVXWOJOAOBPIPP-UHFFFAOYSA-N
XLogP10.99
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.87
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-decoxy-3-dodecylsulfanylpropoxy)-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 59819529
1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 68663211
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-octadecoxypropan-2-yl]oxy-dimethylphosphane
CID 118667700
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol
CID 10051358
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
1-methoxy-4-[(4-methoxyphenyl)-[(2S)-2-methylbutoxy]-phenylmethyl]benzene
CID 166649952
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2-methoxyethoxy)propoxy]-tert-butyl-diphenylsilane
CID 176837310
[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2-methoxyethoxy)propoxy]-tert-butyl-diphenylsilane
CID 154592632
ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol
CID 162210371
2-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyethanol
CID 142497056
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
The IUPAC name of 1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene (CID 139633696) is 1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
The canonical SMILES for 1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene is COc1ccc(C(OCC(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OCCCCCBr)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
The InChIKey is HVXWOJOAOBPIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53BrO7/c1-52-44-26-18-40(19-27-44)49(38-14-8-5-9-15-38,41-20-28-45(53-2)29-21-41)57-36-48(56-35-13-7-12-34-51)37-58-50(39-16-10-6-11-17-39,42-22-30-46(54-3)31-23-42)43-24-32-47(55-4)33-25-43/h5-6,8-11,14-33,48H,7,12-13,34-37H2,1-4H3.
What are the key properties of 1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene?
1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene has a molecular weight of 845.87 g/mol, XLogP of 10.99, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene is sourced from PubChem (CID 139633696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).