4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane

C42H41Br2ClO7 — CID 22956584

IUPAC4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane
SMILESCOc1ccc(COC2C(OCc3ccccc3)OC(COCc3ccc(Br)cc3)C(OCc3ccc(Cl)cc3)C2OCc2ccccc2Br)cc1
InChIInChI=1S/C42H41Br2ClO7/c1-46-36-21-15-32(16-22-36)25-49-41-40(50-27-33-9-5-6-10-37(33)44)39(48-24-31-13-19-35(45)20-14-31)38(28-47-23-30-11-17-34(43)18-12-30)52-42(41)51-26-29-7-3-2-4-8-29/h2-22,38-42H,23-28H2,1H3
InChIKeyQLEWNAZBATYRJS-UHFFFAOYSA-N
MW853.04 g/mol
LogP10.09
Rot. Bonds17

About 4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane

4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane (PubChem CID 22956584) has the molecular formula C42H41Br2ClO7 and a molecular weight of 853.04 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane.

Molecular Properties

Compound Name4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane
PubChem CID22956584
Molecular FormulaC42H41Br2ClO7
Molecular Weight853.04 g/mol
Exact Mass850.09
IUPAC Name4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane
SMILESCOc1ccc(COC2C(OCc3ccccc3)OC(COCc3ccc(Br)cc3)C(OCc3ccc(Cl)cc3)C2OCc2ccccc2Br)cc1
InChIInChI=1S/C42H41Br2ClO7/c1-46-36-21-15-32(16-22-36)25-49-41-40(50-27-33-9-5-6-10-37(33)44)39(48-24-31-13-19-35(45)20-14-31)38(28-47-23-30-11-17-34(43)18-12-30)52-42(41)51-26-29-7-3-2-4-8-29/h2-22,38-42H,23-28H2,1H3
InChIKeyQLEWNAZBATYRJS-UHFFFAOYSA-N
XLogP10.09
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.04
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4R,6S)-4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-methyloxane
CID 91534808
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
(2R,3S,4S,5R,6S)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-ol
CID 10557933
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769
(2R,3R,4R,5S,6R)-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxyoxan-3-amine
CID 101090690
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2R,3S,4S,5R,6R)-2-[(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11217034
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane?
The IUPAC name of 4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane (CID 22956584) is 4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane.
What is the SMILES notation for 4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane?
The canonical SMILES for 4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane is COc1ccc(COC2C(OCc3ccccc3)OC(COCc3ccc(Br)cc3)C(OCc3ccc(Cl)cc3)C2OCc2ccccc2Br)cc1.
What is the InChIKey of 4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane?
The InChIKey is QLEWNAZBATYRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41Br2ClO7/c1-46-36-21-15-32(16-22-36)25-49-41-40(50-27-33-9-5-6-10-37(33)44)39(48-24-31-13-19-35(45)20-14-31)38(28-47-23-30-11-17-34(43)18-12-30)52-42(41)51-26-29-7-3-2-4-8-29/h2-22,38-42H,23-28H2,1H3.
What are the key properties of 4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane?
4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane has a molecular weight of 853.04 g/mol, XLogP of 10.09, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methoxy]-2-[(4-bromophenyl)methoxymethyl]-3-[(4-chlorophenyl)methoxy]-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyoxane is sourced from PubChem (CID 22956584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).