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

C24H22N4O4 — CID 174660786

IUPAC2-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]propanal
SMILESCc1c(OCc2ccc(Oc3cccc(-c4nn[nH]n4)c3)cc2)ccc(C(C)C=O)c1O
InChIInChI=1S/C24H22N4O4/c1-15(13-29)21-10-11-22(16(2)23(21)30)31-14-17-6-8-19(9-7-17)32-20-5-3-4-18(12-20)24-25-27-28-26-24/h3-13,15,30H,14H2,1-2H3,(H,25,26,27,28)
InChIKeyFTVGYTKVYDLDKA-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.55
Rot. Bonds8

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

2-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]propanal (PubChem CID 174660786) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]propanal.

Molecular Properties

Compound Name2-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]propanal
PubChem CID174660786
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name2-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]propanal
SMILESCc1c(OCc2ccc(Oc3cccc(-c4nn[nH]n4)c3)cc2)ccc(C(C)C=O)c1O
InChIInChI=1S/C24H22N4O4/c1-15(13-29)21-10-11-22(16(2)23(21)30)31-14-17-6-8-19(9-7-17)32-20-5-3-4-18(12-20)24-25-27-28-26-24/h3-13,15,30H,14H2,1-2H3,(H,25,26,27,28)
InChIKeyFTVGYTKVYDLDKA-UHFFFAOYSA-N
XLogP4.55
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-3-propyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]ethanone
CID 10047169
1-(2-Hydroxy-3-methyl-4-{4-[4-(2H-tetrazol-5-yl)-phenoxy]-butoxy}-phenyl)-3-methyl-butan-1-one
CID 9979770
1-(2-Hydroxy-3-propyl-4-{4-[4-(2H-tetrazol-5-yl)-phenoxy]-butoxy}-phenyl)-3-methyl-butan-1-one
CID 10026879
1-(2-Hydroxy-3-methyl-4-{4-[4-(2H-tetrazol-5-yl)-phenoxy]-butoxy}-phenyl)-butan-1-one
CID 10251009
1-(2-Hydroxy-3-methyl-4-{4-[4-(2H-tetrazol-5-yl)-phenoxy]-butoxy}-phenyl)-propan-1-one
CID 10318576
1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone
CID 11690196
1-[2-hydroxy-3-propyl-4-[[4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]ethanone
CID 13781092
4-ethyl-2-phenyl-5-[3-[2-propyl-3-[2-(2H-tetrazol-5-ylmethyl)phenoxy]phenoxy]propoxy]phenol
CID 44358573
3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butyl]phenyl]propanoic acid
CID 44358636
1-(2-Hydroxy-3-propyl-4-{4-[4-(2H-tetrazol-5-yl)-phenoxy]-pentyloxy}-phenyl)-ethanone
CID 44395282
1-(2-Hydroxy-4-{1-methyl-4-[4-(2H-tetrazol-5-yl)-phenoxy]-butoxy}-3-propyl-phenyl)-ethanone
CID 44395299
1-(2-Hydroxy-4-{1-methyl-4-[4-(2H-tetrazol-5-yl)-phenoxy]-pentyloxy}-3-propyl-phenyl)-ethanone
CID 44395327

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]propanal?
The IUPAC name of 2-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]propanal (CID 174660786) is 2-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]propanal.
What is the SMILES notation for 2-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]propanal?
The canonical SMILES for 2-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]propanal is Cc1c(OCc2ccc(Oc3cccc(-c4nn[nH]n4)c3)cc2)ccc(C(C)C=O)c1O.
What is the InChIKey of 2-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]propanal?
The InChIKey is FTVGYTKVYDLDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-15(13-29)21-10-11-22(16(2)23(21)30)31-14-17-6-8-19(9-7-17)32-20-5-3-4-18(12-20)24-25-27-28-26-24/h3-13,15,30H,14H2,1-2H3,(H,25,26,27,28).
What are the key properties of 2-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]propanal?
2-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]propanal has a molecular weight of 430.46 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]propanal is sourced from PubChem (CID 174660786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).