1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde

C26H42FNO5 — CID 144996071

IUPAC1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde
SMILESCCCC1CCC(COc2cc(F)c(C)cc2C2CC2)C1.CO.O=CN1CCCC1.O=CO
InChIInChI=1S/C19H27FO.C5H9NO.CH2O2.CH4O/c1-3-4-14-5-6-15(10-14)12-21-19-11-18(20)13(2)9-17(19)16-7-8-16;7-5-6-3-1-2-4-6;2-1-3;1-2/h9,11,14-16H,3-8,10,12H2,1-2H3;5H,1-4H2;1H,(H,2,3);2H,1H3
InChIKeyVDELFLPLNVNHCU-UHFFFAOYSA-N
MW467.62 g/mol
LogP5.15
Rot. Bonds7

About 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde

1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde (PubChem CID 144996071) has the molecular formula C26H42FNO5 and a molecular weight of 467.62 g/mol. Its IUPAC name is 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde
PubChem CID144996071
Molecular FormulaC26H42FNO5
Molecular Weight467.62 g/mol
Exact Mass467.30
IUPAC Name1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde
SMILESCCCC1CCC(COc2cc(F)c(C)cc2C2CC2)C1.CO.O=CN1CCCC1.O=CO
InChIInChI=1S/C19H27FO.C5H9NO.CH2O2.CH4O/c1-3-4-14-5-6-15(10-14)12-21-19-11-18(20)13(2)9-17(19)16-7-8-16;7-5-6-3-1-2-4-6;2-1-3;1-2/h9,11,14-16H,3-8,10,12H2,1-2H3;5H,1-4H2;1H,(H,2,3);2H,1H3
InChIKeyVDELFLPLNVNHCU-UHFFFAOYSA-N
XLogP5.15
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-cyclopropyl-2-fluoro-4-[(3-propylcyclopentyl)methoxy]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 144996205
5-cyclopropyl-N-cyclopropylsulfinyl-2-fluoro-4-[(1-formylpiperidin-4-yl)methoxy]benzamide
CID 144850222
1-[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorophenyl]ethanone
CID 123451180
ethane;4-(2-fluoro-4-methoxy-5-methylphenyl)piperidine-1-carbaldehyde;2-methylpropan-2-ol
CID 143502098
[5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone
CID 144996180
4-butoxy-5-cyclopropyl-2-fluorobenzoic acid
CID 86703758
1-(4-butylcyclohexyl)-4-ethoxy-2,5-difluorobenzene
CID 19103605
2-[(4-ethyl-2,3-difluorophenoxy)methyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967207
2-[4-[(2,3-difluoro-4-methylphenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967271
acetaldehyde;4-[(1-benzhydrylpiperidin-4-yl)methoxy]-5-cyclopropyl-2-fluoro-N-methylbenzamide;methanol;molecular hydrogen
CID 144850083
5-cyclopropyl-2-fluoro-4-[(4-methylcyclohexyl)methoxy]-N-methylsulfonylbenzamide
CID 91809419
6a-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-2,5-dimethyl-2,3,3a,4,5,6-hexahydro-1H-pentalene
CID 138700034

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde?
The IUPAC name of 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde (CID 144996071) is 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde?
The canonical SMILES for 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde is CCCC1CCC(COc2cc(F)c(C)cc2C2CC2)C1.CO.O=CN1CCCC1.O=CO.
What is the InChIKey of 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde?
The InChIKey is VDELFLPLNVNHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO.C5H9NO.CH2O2.CH4O/c1-3-4-14-5-6-15(10-14)12-21-19-11-18(20)13(2)9-17(19)16-7-8-16;7-5-6-3-1-2-4-6;2-1-3;1-2/h9,11,14-16H,3-8,10,12H2,1-2H3;5H,1-4H2;1H,(H,2,3);2H,1H3.
What are the key properties of 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde?
1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde has a molecular weight of 467.62 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 144996071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).