1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol

C54H56F22O13 — CID 177268323

IUPAC1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol
SMILESOCC(O)Oc1ccc(CC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)COCc2ccc(COC(O)CCCC(O)OCCCCCc3ccc(COCC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C54H56F22O13/c55-44(56,48(63,64)50(67,68)89-54(75,76)52(71,72)86-46(59,60)26-35-9-3-1-4-10-35)32-81-29-37-15-13-34(14-16-37)8-5-2-6-25-83-41(78)11-7-12-42(79)84-31-39-19-17-38(18-20-39)30-82-33-45(57,58)49(65,66)88-53(73,74)51(69,70)87-47(61,62)27-36-21-23-40(24-22-36)85-43(80)28-77/h1,3-4,9-10,13-24,41-43,77-80H,2,5-8,11-12,25-33H2
InChIKeyLNODBPABZVAECE-UHFFFAOYSA-N
MW1330.98 g/mol
LogP13.36
Rot. Bonds42

About 1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol

1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol (PubChem CID 177268323) has the molecular formula C54H56F22O13 and a molecular weight of 1330.98 g/mol. Its IUPAC name is 1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol.

Molecular Properties

Compound Name1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol
PubChem CID177268323
Molecular FormulaC54H56F22O13
Molecular Weight1330.98 g/mol
Exact Mass1330.34
IUPAC Name1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol
SMILESOCC(O)Oc1ccc(CC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)COCc2ccc(COC(O)CCCC(O)OCCCCCc3ccc(COCC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C54H56F22O13/c55-44(56,48(63,64)50(67,68)89-54(75,76)52(71,72)86-46(59,60)26-35-9-3-1-4-10-35)32-81-29-37-15-13-34(14-16-37)8-5-2-6-25-83-41(78)11-7-12-42(79)84-31-39-19-17-38(18-20-39)30-82-33-45(57,58)49(65,66)88-53(73,74)51(69,70)87-47(61,62)27-36-21-23-40(24-22-36)85-43(80)28-77/h1,3-4,9-10,13-24,41-43,77-80H,2,5-8,11-12,25-33H2
InChIKeyLNODBPABZVAECE-UHFFFAOYSA-N
XLogP13.36
TPSA163.99 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds42
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.98
LogP ≤ 513.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-[[3-[2-[1,1-difluoro-2-[2-hydroxy-3-(4-hydroxyphenoxy)propoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]-5-[(4-methylphenyl)methoxy]pentane-1,5-diol
CID 176835631
(2R)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-5-phenylpentan-2-ol
CID 54014225
2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol
CID 175512316
13-phenyl-4-phenylmethoxytridecan-1-ol
CID 15735700
1-phenylmethoxydecan-1-ol
CID 152749890
2-(hydroxymethyl)-2-(phenylmethoxymethyl)propane-1,3-diol
CID 11974408
5-[(6R)-6-fluoroheptoxy]-2-[4-[6-[2,2,3,3-tetrafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)propoxy]hexyl]phenyl]pyrimidine
CID 54107611
2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
CID 131987442
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021
4-(4-phenylbutoxymethyl)aniline
CID 114332885
2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol
CID 142628668
1-(8-methoxyoctyl)-4-phenylmethoxybenzene
CID 15052396

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol?
The IUPAC name of 1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol (CID 177268323) is 1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol.
What is the SMILES notation for 1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol?
The canonical SMILES for 1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol is OCC(O)Oc1ccc(CC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)COCc2ccc(COC(O)CCCC(O)OCCCCCc3ccc(COCC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)Cc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol?
The InChIKey is LNODBPABZVAECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56F22O13/c55-44(56,48(63,64)50(67,68)89-54(75,76)52(71,72)86-46(59,60)26-35-9-3-1-4-10-35)32-81-29-37-15-13-34(14-16-37)8-5-2-6-25-83-41(78)11-7-12-42(79)84-31-39-19-17-38(18-20-39)30-82-33-45(57,58)49(65,66)88-53(73,74)51(69,70)87-47(61,62)27-36-21-23-40(24-22-36)85-43(80)28-77/h1,3-4,9-10,13-24,41-43,77-80H,2,5-8,11-12,25-33H2.
What are the key properties of 1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol?
1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol has a molecular weight of 1330.98 g/mol, XLogP of 13.36, 42 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[4-[2-(1,1-difluoro-2-phenylethoxy)-1,1,2,2-tetrafluoroethoxy]-2,2,3,3,4,4-hexafluorobutoxy]methyl]phenyl]pentoxy]-5-[[4-[[3-[2-[2-[4-(1,2-dihydroxyethoxy)phenyl]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2,3,3-tetrafluoropropoxy]methyl]phenyl]methoxy]pentane-1,5-diol is sourced from PubChem (CID 177268323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).