1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol

C38H57FO10 — CID 146535716

IUPAC1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol
SMILESC=CC(O)OCCCCCCOc1ccc(-c2ccc(OCCCCCCOCC3COCCOCCOCCOCCO3)cc2)cc1F
InChIInChI=1S/C38H57FO10/c1-2-38(40)49-20-10-6-5-9-19-48-37-16-13-33(29-36(37)39)32-11-14-34(15-12-32)46-18-8-4-3-7-17-44-30-35-31-45-26-25-42-22-21-41-23-24-43-27-28-47-35/h2,11-16,29,35,38,40H,1,3-10,17-28,30-31H2
InChIKeyQVKUMTJUHYXUJK-UHFFFAOYSA-N
MW692.86 g/mol
LogP6.37
Rot. Bonds21

About 1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol

1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol (PubChem CID 146535716) has the molecular formula C38H57FO10 and a molecular weight of 692.86 g/mol. Its IUPAC name is 1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol
PubChem CID146535716
Molecular FormulaC38H57FO10
Molecular Weight692.86 g/mol
Exact Mass692.39
IUPAC Name1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol
SMILESC=CC(O)OCCCCCCOc1ccc(-c2ccc(OCCCCCCOCC3COCCOCCOCCOCCO3)cc2)cc1F
InChIInChI=1S/C38H57FO10/c1-2-38(40)49-20-10-6-5-9-19-48-37-16-13-33(29-36(37)39)32-11-14-34(15-12-32)46-18-8-4-3-7-17-44-30-35-31-45-26-25-42-22-21-41-23-24-43-27-28-47-35/h2,11-16,29,35,38,40H,1,3-10,17-28,30-31H2
InChIKeyQVKUMTJUHYXUJK-UHFFFAOYSA-N
XLogP6.37
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol with MolForge

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Related Compounds

2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane
CID 101174517
2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790799
[2-fluoro-4-[4-[11-(oxan-4-ylmethoxy)undecoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 139316772
2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane
CID 100977910
2-[2-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87441812
[4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate
CID 59933324
2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87442404
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-(4-pent-4-enoxyphenyl)carbamate
CID 58886809
1-ethoxy-2-fluoro-4-[4-(4-pent-4-enoxyphenyl)phenyl]benzene
CID 69031311
[9-methyl-7-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylperoxy]-9H-fluoren-2-yl] 3-fluoro-4-[4-(oxiran-2-ylmethoxy)butoxy]benzoate
CID 21044886
6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20724364
10-methyl-2,7-bis[2-(1,4,7,10-tetraoxacyclododec-2-ylmethoxy)ethoxy]acridin-9-one
CID 101262828

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol?
The IUPAC name of 1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol (CID 146535716) is 1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol.
What is the SMILES notation for 1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol?
The canonical SMILES for 1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol is C=CC(O)OCCCCCCOc1ccc(-c2ccc(OCCCCCCOCC3COCCOCCOCCOCCO3)cc2)cc1F.
What is the InChIKey of 1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol?
The InChIKey is QVKUMTJUHYXUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57FO10/c1-2-38(40)49-20-10-6-5-9-19-48-37-16-13-33(29-36(37)39)32-11-14-34(15-12-32)46-18-8-4-3-7-17-44-30-35-31-45-26-25-42-22-21-41-23-24-43-27-28-47-35/h2,11-16,29,35,38,40H,1,3-10,17-28,30-31H2.
What are the key properties of 1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol?
1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol has a molecular weight of 692.86 g/mol, XLogP of 6.37, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol is sourced from PubChem (CID 146535716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).