3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde

C32H28N2O4 — CID 23024793

IUPAC3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(OCc3ccccc3)cc2)nc1OCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H28N2O4/c35-21-29-20-34(19-25-11-15-30(16-12-25)36-22-26-7-3-1-4-8-26)33-32(29)38-24-28-13-17-31(18-14-28)37-23-27-9-5-2-6-10-27/h1-18,20-21H,19,22-24H2
InChIKeyNHNYXDFEOCVFFF-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.48
Rot. Bonds12

About 3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde

3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde (PubChem CID 23024793) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde
PubChem CID23024793
Molecular FormulaC32H28N2O4
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2ccc(OCc3ccccc3)cc2)nc1OCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H28N2O4/c35-21-29-20-34(19-25-11-15-30(16-12-25)36-22-26-7-3-1-4-8-26)33-32(29)38-24-28-13-17-31(18-14-28)37-23-27-9-5-2-6-10-27/h1-18,20-21H,19,22-24H2
InChIKeyNHNYXDFEOCVFFF-UHFFFAOYSA-N
XLogP6.48
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 18973550
1,3-dibenzylpyrazole-4-carbaldehyde
CID 139675019
1-benzyl-3-(chloromethyl)pyrazole-4-carbaldehyde
CID 139675183
1-[(4-chlorophenyl)methyl]-3-(4-phenylmethoxyphenyl)pyrrole
CID 141148615
2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid
CID 69422741
5-methyl-1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 155672688
2-bromo-4-phenylmethoxybenzaldehyde
CID 11173819
2,4-dichloro-5-(1-methyl-3-phenylmethoxypyrazol-4-yl)benzaldehyde
CID 168867325
3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 138111408
(1-benzyl-3-phenylmethoxypyrazol-4-yl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 16925613
(4-benzylpiperazin-1-yl)-[3-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methanone
CID 16925732
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 6480590

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde?
The IUPAC name of 3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde (CID 23024793) is 3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde is O=Cc1cn(Cc2ccc(OCc3ccccc3)cc2)nc1OCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde?
The InChIKey is NHNYXDFEOCVFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4/c35-21-29-20-34(19-25-11-15-30(16-12-25)36-22-26-7-3-1-4-8-26)33-32(29)38-24-28-13-17-31(18-14-28)37-23-27-9-5-2-6-10-27/h1-18,20-21H,19,22-24H2.
What are the key properties of 3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde?
3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde has a molecular weight of 504.59 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 23024793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).