2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde

C26H25FN4O3 — CID 87795486

IUPAC2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde
SMILESCCCc1c(OCc2ccc(C(F)c3cccc(-c4nn[nH]n4)c3)cc2)ccc(CC=O)c1O
InChIInChI=1S/C26H25FN4O3/c1-2-4-22-23(12-11-19(13-14-32)25(22)33)34-16-17-7-9-18(10-8-17)24(27)20-5-3-6-21(15-20)26-28-30-31-29-26/h3,5-12,14-15,24,33H,2,4,13,16H2,1H3,(H,28,29,30,31)
InChIKeyJVVWXFOVMXGUPI-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.90
Rot. Bonds10

About 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde

2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde (PubChem CID 87795486) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde
PubChem CID87795486
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde
SMILESCCCc1c(OCc2ccc(C(F)c3cccc(-c4nn[nH]n4)c3)cc2)ccc(CC=O)c1O
InChIInChI=1S/C26H25FN4O3/c1-2-4-22-23(12-11-19(13-14-32)25(22)33)34-16-17-7-9-18(10-8-17)24(27)20-5-3-6-21(15-20)26-28-30-31-29-26/h3,5-12,14-15,24,33H,2,4,13,16H2,1H3,(H,28,29,30,31)
InChIKeyJVVWXFOVMXGUPI-UHFFFAOYSA-N
XLogP4.90
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde?
The IUPAC name of 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde (CID 87795486) is 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde?
The canonical SMILES for 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde is CCCc1c(OCc2ccc(C(F)c3cccc(-c4nn[nH]n4)c3)cc2)ccc(CC=O)c1O.
What is the InChIKey of 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde?
The InChIKey is JVVWXFOVMXGUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-2-4-22-23(12-11-19(13-14-32)25(22)33)34-16-17-7-9-18(10-8-17)24(27)20-5-3-6-21(15-20)26-28-30-31-29-26/h3,5-12,14-15,24,33H,2,4,13,16H2,1H3,(H,28,29,30,31).
What are the key properties of 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde?
2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde has a molecular weight of 460.51 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-propylphenyl]acetaldehyde is sourced from PubChem (CID 87795486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).