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

C25H23FN4O3 — CID 174527524

IUPAC2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-methylphenyl]propanal
SMILESCc1c(OCc2ccc(C(F)c3cccc(-c4nn[nH]n4)c3)cc2)ccc(C(C)C=O)c1O
InChIInChI=1S/C25H23FN4O3/c1-15(13-31)21-10-11-22(16(2)24(21)32)33-14-17-6-8-18(9-7-17)23(26)19-4-3-5-20(12-19)25-27-29-30-28-25/h3-13,15,23,32H,14H2,1-2H3,(H,27,28,29,30)
InChIKeyOJPQZZMMSHRLQJ-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.82
Rot. Bonds8

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

2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-methylphenyl]propanal (PubChem CID 174527524) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-methylphenyl]propanal.

Molecular Properties

Compound Name2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-methylphenyl]propanal
PubChem CID174527524
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-methylphenyl]propanal
SMILESCc1c(OCc2ccc(C(F)c3cccc(-c4nn[nH]n4)c3)cc2)ccc(C(C)C=O)c1O
InChIInChI=1S/C25H23FN4O3/c1-15(13-31)21-10-11-22(16(2)24(21)32)33-14-17-6-8-18(9-7-17)23(26)19-4-3-5-20(12-19)25-27-29-30-28-25/h3-13,15,23,32H,14H2,1-2H3,(H,27,28,29,30)
InChIKeyOJPQZZMMSHRLQJ-UHFFFAOYSA-N
XLogP4.82
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis[3-(4-fluorophenyl)-2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]phenyl]pentan-3-one
CID 150173520
5-(3-methoxy-4-phenylmethoxyphenyl)-2H-tetrazole
CID 863210
2-(3-hydroxyphenyl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 166341757
5-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2H-tetrazole
CID 132593229
2-(2,4-dihydroxyphenyl)-2-[4-(2H-tetrazol-5-yl)phenyl]acetaldehyde
CID 87373419
5-[3-[(2,4-dichlorophenoxy)methyl]phenyl]-2H-tetrazole
CID 155154155
propan-2-yl 3-(2H-tetrazol-5-yl)benzoate
CID 7130725
3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide
CID 166311795
6-(3-hydroxyphenyl)-5-[3-(2H-tetrazol-5-yl)phenyl]hexanamide
CID 123830213
2-[5-(difluoromethyl)-2-ethoxyphenyl]propanal
CID 134639427
N-(5-phenyl-1H-pyrazol-4-yl)-2-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 167840769
6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 25005748

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-methylphenyl]propanal?
The IUPAC name of 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-methylphenyl]propanal (CID 174527524) is 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-methylphenyl]propanal.
What is the SMILES notation for 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-methylphenyl]propanal?
The canonical SMILES for 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-methylphenyl]propanal is Cc1c(OCc2ccc(C(F)c3cccc(-c4nn[nH]n4)c3)cc2)ccc(C(C)C=O)c1O.
What is the InChIKey of 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-methylphenyl]propanal?
The InChIKey is OJPQZZMMSHRLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-15(13-31)21-10-11-22(16(2)24(21)32)33-14-17-6-8-18(9-7-17)23(26)19-4-3-5-20(12-19)25-27-29-30-28-25/h3-13,15,23,32H,14H2,1-2H3,(H,27,28,29,30).
What are the key properties of 2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-methylphenyl]propanal?
2-[4-[[4-[fluoro-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-methylphenyl]propanal has a molecular weight of 446.48 g/mol, XLogP of 4.82, 8 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-methylphenyl]propanal is sourced from PubChem (CID 174527524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).