10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine

C42H45NO7S — CID 155187375

IUPAC10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine
SMILESCCC(C)c1ccc(OCCCCCCOc2ccc(S(=O)(=O)c3ccc(N4c5ccc(OC)cc5Oc5cc(OC)ccc54)cc3)cc2)cc1
InChIInChI=1S/C42H45NO7S/c1-5-30(2)31-10-14-33(15-11-31)48-26-8-6-7-9-27-49-34-16-22-38(23-17-34)51(44,45)37-20-12-32(13-21-37)43-39-24-18-35(46-3)28-41(39)50-42-29-36(47-4)19-25-40(42)43/h10-25,28-30H,5-9,26-27H2,1-4H3
InChIKeyBRQNTGAPTZPLBS-UHFFFAOYSA-N
MW707.89 g/mol
LogP10.64
Rot. Bonds16

About 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine

10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine (PubChem CID 155187375) has the molecular formula C42H45NO7S and a molecular weight of 707.89 g/mol. Its IUPAC name is 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine.

Molecular Properties

Compound Name10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine
PubChem CID155187375
Molecular FormulaC42H45NO7S
Molecular Weight707.89 g/mol
Exact Mass707.29
IUPAC Name10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine
SMILESCCC(C)c1ccc(OCCCCCCOc2ccc(S(=O)(=O)c3ccc(N4c5ccc(OC)cc5Oc5cc(OC)ccc54)cc3)cc2)cc1
InChIInChI=1S/C42H45NO7S/c1-5-30(2)31-10-14-33(15-11-31)48-26-8-6-7-9-27-49-34-16-22-38(23-17-34)51(44,45)37-20-12-32(13-21-37)43-39-24-18-35(46-3)28-41(39)50-42-29-36(47-4)19-25-40(42)43/h10-25,28-30H,5-9,26-27H2,1-4H3
InChIKeyBRQNTGAPTZPLBS-UHFFFAOYSA-N
XLogP10.64
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.89
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine
CID 155187506
10-[4-[4-[6-[4-[8-[4-[6-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]sulfonylphenoxy]hexoxy]phenyl]-6-[4-[6-[4-[4-(9,9-diphenylacridin-10-yl)phenyl]sulfonylphenoxy]hexoxy]phenyl]-4-[4-[6-[4-(4-phenoxazin-10-ylphenyl)sulfonylphenoxy]hexoxy]phenyl]decan-2-yl]phenoxy]hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine;3,6-ditert-butyl-9-[4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]sulfonylphenyl]carbazole;10-[4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine;10-[4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]sulfonylphenyl]-9,9-diphenylacridine;10-[4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine
CID 161277569
10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine
CID 155187509
6-(4-butan-2-ylphenoxy)hexan-3-amine
CID 107664234
10-(4-octoxyphenyl)phenoxazine
CID 58274116
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
CID 139963560
1-[(2R)-butan-2-yl]-4-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2282958
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
(4-butan-2-ylphenyl)-(4-methoxyphenyl)methanamine
CID 43198098
4-butan-2-yl-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 22201321
(5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7340667

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine?
The IUPAC name of 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine (CID 155187375) is 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine.
What is the SMILES notation for 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine?
The canonical SMILES for 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine is CCC(C)c1ccc(OCCCCCCOc2ccc(S(=O)(=O)c3ccc(N4c5ccc(OC)cc5Oc5cc(OC)ccc54)cc3)cc2)cc1.
What is the InChIKey of 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine?
The InChIKey is BRQNTGAPTZPLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45NO7S/c1-5-30(2)31-10-14-33(15-11-31)48-26-8-6-7-9-27-49-34-16-22-38(23-17-34)51(44,45)37-20-12-32(13-21-37)43-39-24-18-35(46-3)28-41(39)50-42-29-36(47-4)19-25-40(42)43/h10-25,28-30H,5-9,26-27H2,1-4H3.
What are the key properties of 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine?
10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine has a molecular weight of 707.89 g/mol, XLogP of 10.64, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine is sourced from PubChem (CID 155187375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).