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

C29H24N4O4 — CID 87795347

IUPAC2-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-3-phenylphenyl]acetaldehyde
SMILESO=CCc1ccc(OCc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)c(-c2ccccc2)c1O
InChIInChI=1S/C29H24N4O4/c34-16-15-22-13-14-25(26(28(22)36)20-5-2-1-3-6-20)37-18-19-9-11-21(12-10-19)27(35)23-7-4-8-24(17-23)29-30-32-33-31-29/h1-14,16-17,27,35-36H,15,18H2,(H,30,31,32,33)
InChIKeyNHWLPQARCHUPQH-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.64
Rot. Bonds9

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

2-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-3-phenylphenyl]acetaldehyde (PubChem CID 87795347) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-3-phenylphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-3-phenylphenyl]acetaldehyde
PubChem CID87795347
Molecular FormulaC29H24N4O4
Molecular Weight492.54 g/mol
Exact Mass492.18
IUPAC Name2-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-3-phenylphenyl]acetaldehyde
SMILESO=CCc1ccc(OCc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)c(-c2ccccc2)c1O
InChIInChI=1S/C29H24N4O4/c34-16-15-22-13-14-25(26(28(22)36)20-5-2-1-3-6-20)37-18-19-9-11-21(12-10-19)27(35)23-7-4-8-24(17-23)29-30-32-33-31-29/h1-14,16-17,27,35-36H,15,18H2,(H,30,31,32,33)
InChIKeyNHWLPQARCHUPQH-UHFFFAOYSA-N
XLogP4.64
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.64
H-Bond Donors ≤ 53
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
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
1-(2-Hydroxy-3-methyl-4-{4-[4-(2H-tetrazol-5-yl)-phenoxy]-butoxy}-phenyl)-ethanone
CID 9999945
1-[2-hydroxy-3-propyl-4-({5-[4-(1H-tetraazol-5-yl)phenoxy]pentyl}oxy)phenyl]-ethanone
CID 11743092

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-3-phenylphenyl]acetaldehyde?
The IUPAC name of 2-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-3-phenylphenyl]acetaldehyde (CID 87795347) is 2-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-3-phenylphenyl]acetaldehyde.
What is the SMILES notation for 2-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-3-phenylphenyl]acetaldehyde?
The canonical SMILES for 2-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-3-phenylphenyl]acetaldehyde is O=CCc1ccc(OCc2ccc(C(O)c3cccc(-c4nn[nH]n4)c3)cc2)c(-c2ccccc2)c1O.
What is the InChIKey of 2-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-3-phenylphenyl]acetaldehyde?
The InChIKey is NHWLPQARCHUPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4/c34-16-15-22-13-14-25(26(28(22)36)20-5-2-1-3-6-20)37-18-19-9-11-21(12-10-19)27(35)23-7-4-8-24(17-23)29-30-32-33-31-29/h1-14,16-17,27,35-36H,15,18H2,(H,30,31,32,33).
What are the key properties of 2-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-3-phenylphenyl]acetaldehyde?
2-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-3-phenylphenyl]acetaldehyde has a molecular weight of 492.54 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-4-[[4-[hydroxy-[3-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]methoxy]-3-phenylphenyl]acetaldehyde is sourced from PubChem (CID 87795347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).