10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine

C39H39NO5S — CID 155187509

IUPAC10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine
SMILESCCCc1ccc(OCCCCCCOc2ccc(S(=O)(=O)c3ccc(N4c5ccccc5Oc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C39H39NO5S/c1-2-11-30-16-20-32(21-17-30)43-28-9-3-4-10-29-44-33-22-26-35(27-23-33)46(41,42)34-24-18-31(19-25-34)40-36-12-5-7-14-38(36)45-39-15-8-6-13-37(39)40/h5-8,12-27H,2-4,9-11,28-29H2,1H3
InChIKeyDGBAHEPHCLSRPJ-UHFFFAOYSA-N
MW633.81 g/mol
LogP10.07
Rot. Bonds14

About 10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine

10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine (PubChem CID 155187509) has the molecular formula C39H39NO5S and a molecular weight of 633.81 g/mol. Its IUPAC name is 10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine
PubChem CID155187509
Molecular FormulaC39H39NO5S
Molecular Weight633.81 g/mol
Exact Mass633.25
IUPAC Name10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine
SMILESCCCc1ccc(OCCCCCCOc2ccc(S(=O)(=O)c3ccc(N4c5ccccc5Oc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C39H39NO5S/c1-2-11-30-16-20-32(21-17-30)43-28-9-3-4-10-29-44-33-22-26-35(27-23-33)46(41,42)34-24-18-31(19-25-34)40-36-12-5-7-14-38(36)45-39-15-8-6-13-37(39)40/h5-8,12-27H,2-4,9-11,28-29H2,1H3
InChIKeyDGBAHEPHCLSRPJ-UHFFFAOYSA-N
XLogP10.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.81
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-octoxyphenyl)phenoxazine
CID 58274116
10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine
CID 155187375
10-[4-(2-ethylhexoxy)phenyl]phenoxazine
CID 59130069
1-nonoxy-4-propylbenzene
CID 118632119
10-[4-(3-methoxypropoxy)phenyl]sulfonylphenoxazine
CID 177377503
10-[3,4,5-tris(4-propylphenyl)phenyl]phenoxazine
CID 58251166
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 19759163
2,7-bis[4-(3,7-dihexoxyphenoxazin-10-yl)phenyl]fluoren-9-one
CID 171056051
4-(4-butoxyphenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazine
CID 5016545
1-(2-phenylethoxy)-4-propylbenzene
CID 70483798

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine?
The IUPAC name of 10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine (CID 155187509) is 10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine.
What is the SMILES notation for 10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine?
The canonical SMILES for 10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine is CCCc1ccc(OCCCCCCOc2ccc(S(=O)(=O)c3ccc(N4c5ccccc5Oc5ccccc54)cc3)cc2)cc1.
What is the InChIKey of 10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine?
The InChIKey is DGBAHEPHCLSRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39NO5S/c1-2-11-30-16-20-32(21-17-30)43-28-9-3-4-10-29-44-33-22-26-35(27-23-33)46(41,42)34-24-18-31(19-25-34)40-36-12-5-7-14-38(36)45-39-15-8-6-13-37(39)40/h5-8,12-27H,2-4,9-11,28-29H2,1H3.
What are the key properties of 10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine?
10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine has a molecular weight of 633.81 g/mol, XLogP of 10.07, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine is sourced from PubChem (CID 155187509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).