[5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate

C45H45F2NO7 — CID 91236831

IUPAC[5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate
SMILESCC(C(=O)OCCC(CCOC(=O)c1cc(CCO)ccn1)CCOC(=O)C(C)c1ccc(-c2ccccc2)cc1F)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C45H45F2NO7/c1-30(34-12-14-36(15-13-34)39-10-6-7-11-40(39)46)43(50)53-25-20-32(22-27-55-45(52)42-28-33(19-24-49)18-23-48-42)21-26-54-44(51)31(2)38-17-16-37(29-41(38)47)35-8-4-3-5-9-35/h3-18,23,28-32,49H,19-22,24-27H2,1-2H3
InChIKeyNGNPQHPWRXHKQN-UHFFFAOYSA-N
MW749.85 g/mol
LogP8.87
Rot. Bonds18

About [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate

[5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate (PubChem CID 91236831) has the molecular formula C45H45F2NO7 and a molecular weight of 749.85 g/mol. Its IUPAC name is [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate
PubChem CID91236831
Molecular FormulaC45H45F2NO7
Molecular Weight749.85 g/mol
Exact Mass749.32
IUPAC Name[5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate
SMILESCC(C(=O)OCCC(CCOC(=O)c1cc(CCO)ccn1)CCOC(=O)C(C)c1ccc(-c2ccccc2)cc1F)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C45H45F2NO7/c1-30(34-12-14-36(15-13-34)39-10-6-7-11-40(39)46)43(50)53-25-20-32(22-27-55-45(52)42-28-33(19-24-49)18-23-48-42)21-26-54-44(51)31(2)38-17-16-37(29-41(38)47)35-8-4-3-5-9-35/h3-18,23,28-32,49H,19-22,24-27H2,1-2H3
InChIKeyNGNPQHPWRXHKQN-UHFFFAOYSA-N
XLogP8.87
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.85
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl 12-(4-fluorophenyl)-4-azatricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-5-carboxylate
CID 177854702
3-Fluoro-4'-octyl-biphenyl-4-carboxylic acid 2-pyridin-2-yl-ethyl ester
CID 15952310
[(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate
CID 18660918
Cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]-3-methylpyridine-2-carboxylate
CID 21333298
Cyanomethyl 5-[phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylate
CID 21333317
Cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate
CID 21333327
Cyanomethyl 5-[bis(3-fluorophenyl)-phenylmethyl]pyridine-2-carboxylate
CID 21333349
Cyanomethyl 5-[diphenyl-[4-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate
CID 21333359
Cyanomethyl 5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylate
CID 21333371
5-[Tris(3-fluorophenyl)methyl]pyridine-2-carboxylic acid
CID 21333372
5-[Phenyl-[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyridine-2-carboxylic acid
CID 21333376
Cyanomethyl 5-[tris(3-fluorophenyl)methyl]pyridine-2-carboxylate
CID 21333386

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate?
The IUPAC name of [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate (CID 91236831) is [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate.
What is the SMILES notation for [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate?
The canonical SMILES for [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate is CC(C(=O)OCCC(CCOC(=O)c1cc(CCO)ccn1)CCOC(=O)C(C)c1ccc(-c2ccccc2)cc1F)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate?
The InChIKey is NGNPQHPWRXHKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F2NO7/c1-30(34-12-14-36(15-13-34)39-10-6-7-11-40(39)46)43(50)53-25-20-32(22-27-55-45(52)42-28-33(19-24-49)18-23-48-42)21-26-54-44(51)31(2)38-17-16-37(29-41(38)47)35-8-4-3-5-9-35/h3-18,23,28-32,49H,19-22,24-27H2,1-2H3.
What are the key properties of [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate?
[5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate has a molecular weight of 749.85 g/mol, XLogP of 8.87, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-(2-fluorophenyl)phenyl]propanoyloxy]-3-[2-[2-(2-fluoro-4-phenylphenyl)propanoyloxy]ethyl]pentyl] 4-(2-hydroxyethyl)pyridine-2-carboxylate is sourced from PubChem (CID 91236831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).