cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol

C31H40FNO6 — CID 144870857

IUPACcyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol
SMILESCCCOCCCOc1cc(C)c(-c2ccc(F)c(COc3cccc(C)c3)c2)cn1.CO.O=C(O)C1CC1
InChIInChI=1S/C26H30FNO3.C4H6O2.CH4O/c1-4-11-29-12-6-13-30-26-15-20(3)24(17-28-26)21-9-10-25(27)22(16-21)18-31-23-8-5-7-19(2)14-23;5-4(6)3-1-2-3;1-2/h5,7-10,14-17H,4,6,11-13,18H2,1-3H3;3H,1-2H2,(H,5,6);2H,1H3
InChIKeyYBWYTGLLNMBFLR-UHFFFAOYSA-N
MW541.66 g/mol
LogP6.37
Rot. Bonds12

About cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol

cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol (PubChem CID 144870857) has the molecular formula C31H40FNO6 and a molecular weight of 541.66 g/mol. Its IUPAC name is cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol.

Molecular Properties

Compound Namecyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol
PubChem CID144870857
Molecular FormulaC31H40FNO6
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Namecyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol
SMILESCCCOCCCOc1cc(C)c(-c2ccc(F)c(COc3cccc(C)c3)c2)cn1.CO.O=C(O)C1CC1
InChIInChI=1S/C26H30FNO3.C4H6O2.CH4O/c1-4-11-29-12-6-13-30-26-15-20(3)24(17-28-26)21-9-10-25(27)22(16-21)18-31-23-8-5-7-19(2)14-23;5-4(6)3-1-2-3;1-2/h5,7-10,14-17H,4,6,11-13,18H2,1-3H3;3H,1-2H2,(H,5,6);2H,1H3
InChIKeyYBWYTGLLNMBFLR-UHFFFAOYSA-N
XLogP6.37
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine
CID 144863744
(2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 155149063
(1S,1aS,6aR)-4-[[2-fluoro-5-[6-(3-methoxypropoxy)-2-methyl-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 129222505
cyclopropanecarboxylic acid;ethane;3-[[5-[4-fluoro-3-[[(3E,5Z)-octa-3,5-dien-7-yn-4-yl]oxymethyl]phenyl]-6-methyl-2-pyridinyl]oxy]propan-1-ol
CID 144863799
(1S,1aS,6aR)-4-[[5-[6-(3-aminopropoxy)-2-methyl-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 118182782
cyclopropanecarboxylic acid;1-fluoro-3-methylbenzene
CID 144506974
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123817079
2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine
CID 144562859
(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051870
9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid
CID 155149002
3-[3-(3-methylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 66033106

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol?
The IUPAC name of cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol (CID 144870857) is cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol.
What is the SMILES notation for cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol?
The canonical SMILES for cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol is CCCOCCCOc1cc(C)c(-c2ccc(F)c(COc3cccc(C)c3)c2)cn1.CO.O=C(O)C1CC1.
What is the InChIKey of cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol?
The InChIKey is YBWYTGLLNMBFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO3.C4H6O2.CH4O/c1-4-11-29-12-6-13-30-26-15-20(3)24(17-28-26)21-9-10-25(27)22(16-21)18-31-23-8-5-7-19(2)14-23;5-4(6)3-1-2-3;1-2/h5,7-10,14-17H,4,6,11-13,18H2,1-3H3;3H,1-2H2,(H,5,6);2H,1H3.
What are the key properties of cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol?
cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol has a molecular weight of 541.66 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol is sourced from PubChem (CID 144870857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).