6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate

C118H162F8N4O16 — CID 102527972

IUPAC6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate
SMILESCCCCCCOc1c(F)cc(-c2ccc(OCCCCCCOC(=O)CCN(CCCNCCCCNCCCN(CCC(=O)OCCCCCCOc3ccc(-c4cc(F)c(OCCCCCC)c(F)c4)cc3)CCC(=O)OCCCCCCOc3ccc(-c4cc(F)c(OCCCCCC)c(F)c4)cc3)CCC(=O)OCCCCCCOc3ccc(-c4cc(F)c(OCCCCCC)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C118H162F8N4O16/c1-5-9-13-27-79-143-115-103(119)83-95(84-104(115)120)91-41-49-99(50-42-91)135-71-31-17-21-35-75-139-111(131)57-67-129(68-58-112(132)140-76-36-22-18-32-72-136-100-51-43-92(44-52-100)96-85-105(121)116(106(122)86-96)144-80-28-14-10-6-2)65-39-63-127-61-25-26-62-128-64-40-66-130(69-59-113(133)141-77-37-23-19-33-73-137-101-53-45-93(46-54-101)97-87-107(123)117(108(124)88-97)145-81-29-15-11-7-3)70-60-114(134)142-78-38-24-20-34-74-138-102-55-47-94(48-56-102)98-89-109(125)118(110(126)90-98)146-82-30-16-12-8-4/h41-56,83-90,127-128H,5-40,57-82H2,1-4H3
InChIKeyLFHMRLDRDBIFEF-UHFFFAOYSA-N
MW2044.59 g/mol
LogP28.24
Rot. Bonds85

About 6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate

6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate (PubChem CID 102527972) has the molecular formula C118H162F8N4O16 and a molecular weight of 2044.59 g/mol. Its IUPAC name is 6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Name6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate
PubChem CID102527972
Molecular FormulaC118H162F8N4O16
Molecular Weight2044.59 g/mol
Exact Mass2043.19
IUPAC Name6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate
SMILESCCCCCCOc1c(F)cc(-c2ccc(OCCCCCCOC(=O)CCN(CCCNCCCCNCCCN(CCC(=O)OCCCCCCOc3ccc(-c4cc(F)c(OCCCCCC)c(F)c4)cc3)CCC(=O)OCCCCCCOc3ccc(-c4cc(F)c(OCCCCCC)c(F)c4)cc3)CCC(=O)OCCCCCCOc3ccc(-c4cc(F)c(OCCCCCC)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C118H162F8N4O16/c1-5-9-13-27-79-143-115-103(119)83-95(84-104(115)120)91-41-49-99(50-42-91)135-71-31-17-21-35-75-139-111(131)57-67-129(68-58-112(132)140-76-36-22-18-32-72-136-100-51-43-92(44-52-100)96-85-105(121)116(106(122)86-96)144-80-28-14-10-6-2)65-39-63-127-61-25-26-62-128-64-40-66-130(69-59-113(133)141-77-37-23-19-33-73-137-101-53-45-93(46-54-101)97-87-107(123)117(108(124)88-97)145-81-29-15-11-7-3)70-60-114(134)142-78-38-24-20-34-74-138-102-55-47-94(48-56-102)98-89-109(125)118(110(126)90-98)146-82-30-16-12-8-4/h41-56,83-90,127-128H,5-40,57-82H2,1-4H3
InChIKeyLFHMRLDRDBIFEF-UHFFFAOYSA-N
XLogP28.24
TPSA209.58 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds85
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002044.59
LogP ≤ 528.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate with MolForge

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Related Compounds

3-[3-[4-(3,3-Diphenylpropoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121606
[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 66618758
(2,2,2-Trifluoroacetyl) 3-[3-[4-[3-(3-phenoxyphenyl)propoxy]phenyl]propylamino]propanoate
CID 87179761
(2,2,2-Trifluoroacetyl) 3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoate
CID 87179845
(2,2,2-Trifluoroacetyl) 3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoate
CID 87179881
(2,2,2-Trifluoroacetyl) 3-[3-[4-(3-phenylbutoxy)phenyl]propylamino]propanoate
CID 87179926
(2,2,2-Trifluoroacetyl) 3-[3-[3-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoate
CID 87179971
(2,2,2-Trifluoroacetyl) 3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoate
CID 87179976
CID 88305264
CID 88305264
pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;pentakis(2,2-dimethylbutanoic acid);2,2-dimethyl-N-(2,2,2-trifluoroethyl)butanamide;2,2-dimethyl-N-(1,1,1-trifluoropropan-2-yl)butanamide;2-methyl-N-propan-2-ylbutanamide
CID 157893433
2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetic acid;ethyl 2-[3,3-bis(3-fluorophenyl)propyl-methylamino]acetate;ethyl 2-[methyl-[(3R)-3-phenyl-3-(4-phenylphenoxy)propyl]amino]acetate;ethyl 2-[methyl-[(3S)-3-phenyl-3-(4-phenylphenoxy)propyl]amino]acetate;2-[methyl-[3-(4-phenoxyphenoxy)-3-phenylpropyl]amino]acetic acid;2-[methyl-[(3S)-3-phenyl-3-(4-phenylphenoxy)propyl]amino]acetic acid;2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetic acid
CID 157903510
pentakis(1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene);N-tert-butyl-2,2-dimethylbutanamide;N-tert-butyl-2-methylbutanamide;2,2-dimethylbutanoic acid;2,2-dimethyl-N-propan-2-ylbutanamide;tetrakis(2-methylbutanoic acid);2-methyl-N-propan-2-ylbutanamide;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 158006582

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate?
The IUPAC name of 6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate (CID 102527972) is 6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate.
What is the SMILES notation for 6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate?
The canonical SMILES for 6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate is CCCCCCOc1c(F)cc(-c2ccc(OCCCCCCOC(=O)CCN(CCCNCCCCNCCCN(CCC(=O)OCCCCCCOc3ccc(-c4cc(F)c(OCCCCCC)c(F)c4)cc3)CCC(=O)OCCCCCCOc3ccc(-c4cc(F)c(OCCCCCC)c(F)c4)cc3)CCC(=O)OCCCCCCOc3ccc(-c4cc(F)c(OCCCCCC)c(F)c4)cc3)cc2)cc1F.
What is the InChIKey of 6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate?
The InChIKey is LFHMRLDRDBIFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H162F8N4O16/c1-5-9-13-27-79-143-115-103(119)83-95(84-104(115)120)91-41-49-99(50-42-91)135-71-31-17-21-35-75-139-111(131)57-67-129(68-58-112(132)140-76-36-22-18-32-72-136-100-51-43-92(44-52-100)96-85-105(121)116(106(122)86-96)144-80-28-14-10-6-2)65-39-63-127-61-25-26-62-128-64-40-66-130(69-59-113(133)141-77-37-23-19-33-73-137-101-53-45-93(46-54-101)97-87-107(123)117(108(124)88-97)145-81-29-15-11-7-3)70-60-114(134)142-78-38-24-20-34-74-138-102-55-47-94(48-56-102)98-89-109(125)118(110(126)90-98)146-82-30-16-12-8-4/h41-56,83-90,127-128H,5-40,57-82H2,1-4H3.
What are the key properties of 6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate?
6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate has a molecular weight of 2044.59 g/mol, XLogP of 28.24, 85 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexyl 3-[3-[4-[3-[bis[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propylamino]butylamino]propyl-[3-[6-[4-(3,5-difluoro-4-hexoxyphenyl)phenoxy]hexoxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 102527972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).