[9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate

C43H44F2N2O10 — CID 59768879

IUPAC[9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OCOc2ccc3c(c2)C(F)(F)c2cc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cn4)ccc2-3)nc1
InChIInChI=1S/C43H44F2N2O10/c1-3-40(48)53-23-11-7-5-9-21-51-32-15-19-38(46-27-32)42(50)57-31-14-18-35-34-17-13-30(25-36(34)43(44,45)37(35)26-31)55-29-56-39-20-16-33(28-47-39)52-22-10-6-8-12-24-54-41(49)4-2/h3-4,13-20,25-28H,1-2,5-12,21-24,29H2
InChIKeyONNJJGDKAAJANO-UHFFFAOYSA-N
MW786.82 g/mol
LogP8.57
Rot. Bonds24

About [9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate

[9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate (PubChem CID 59768879) has the molecular formula C43H44F2N2O10 and a molecular weight of 786.82 g/mol. Its IUPAC name is [9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Name[9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate
PubChem CID59768879
Molecular FormulaC43H44F2N2O10
Molecular Weight786.82 g/mol
Exact Mass786.30
IUPAC Name[9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OCOc2ccc3c(c2)C(F)(F)c2cc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cn4)ccc2-3)nc1
InChIInChI=1S/C43H44F2N2O10/c1-3-40(48)53-23-11-7-5-9-21-51-32-15-19-38(46-27-32)42(50)57-31-14-18-35-34-17-13-30(25-36(34)43(44,45)37(35)26-31)55-29-56-39-20-16-33(28-47-39)52-22-10-6-8-12-24-54-41(49)4-2/h3-4,13-20,25-28H,1-2,5-12,21-24,29H2
InChIKeyONNJJGDKAAJANO-UHFFFAOYSA-N
XLogP8.57
TPSA141.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.82
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Picolinic acid, 5-butoxy-, 5-indanyl ester
CID 3055236
Picolinic acid, 5-(4-chlorobutoxy)-, 5-indanyl ester
CID 3055230
Picolinic acid, 5-(alpha,alpha,alpha-trifluoro-o-tolyloxy)-, 5-indanyl ester
CID 3055241
Picolinic acid, 5-(alpha,alpha,alpha-trifluoro-o-tolyloxy)-, calcium salt (2:1)
CID 24841933
5-[4-[[4-(2-Fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenoxy]pyridine-2-carboxylic acid
CID 16046876
[6-[2-(4-Heptoxyphenyl)ethyl]-3-pyridinyl] 2,3-difluoro-4-heptoxybenzoate
CID 19742548
[4-[[5-(Prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate
CID 21036138
5-(6-Ethenoxyhexoxy)-2-[[7-[[5-(6-ethenoxyhexoxy)-2-pyridinyl]methyl]-9,9-difluorofluoren-2-yl]oxymethoxy]pyridine
CID 23527515
6-[[6-[[9,9-Difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl]methyl]-3-pyridinyl]oxy]hexyl prop-2-enoate
CID 23527535
[7-[[5-(5-Ethenoxypentoxy)-2-pyridinyl]oxymethoxy]-9,9-difluorofluoren-2-yl] 5-(6-ethenoxyhexoxy)pyridine-2-carboxylate
CID 57923830
[4-[4-(3-Prop-2-enoyloxypropoxy)benzoyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]phenyl] 5-heptoxypyridine-2-carboxylate
CID 58309203
Methyl 3-[3-(4-methoxybenzyloxy)pyridin-2-yl]-3-oxo-2-(2-trifluoromethyl-phenyl)propionate
CID 66798171

Frequently Asked Questions

What is the IUPAC name of [9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate?
The IUPAC name of [9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate (CID 59768879) is [9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate.
What is the SMILES notation for [9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate?
The canonical SMILES for [9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OCOc2ccc3c(c2)C(F)(F)c2cc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cn4)ccc2-3)nc1.
What is the InChIKey of [9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate?
The InChIKey is ONNJJGDKAAJANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F2N2O10/c1-3-40(48)53-23-11-7-5-9-21-51-32-15-19-38(46-27-32)42(50)57-31-14-18-35-34-17-13-30(25-36(34)43(44,45)37(35)26-31)55-29-56-39-20-16-33(28-47-39)52-22-10-6-8-12-24-54-41(49)4-2/h3-4,13-20,25-28H,1-2,5-12,21-24,29H2.
What are the key properties of [9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate?
[9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate has a molecular weight of 786.82 g/mol, XLogP of 8.57, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [9,9-difluoro-7-[[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]oxymethoxy]fluoren-2-yl] 5-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylate is sourced from PubChem (CID 59768879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).