4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde

C21H22N2O3 — CID 88801672

IUPAC4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde
SMILESCCCCc1ccc2/c(=N\Cc3ccccc3)c(C=O)c(NO)oc2c1
InChIInChI=1S/C21H22N2O3/c1-2-3-7-15-10-11-17-19(12-15)26-21(23-25)18(14-24)20(17)22-13-16-8-5-4-6-9-16/h4-6,8-12,14,23,25H,2-3,7,13H2,1H3/b22-20+
InChIKeySDQMWMYTFQRFDF-LSDHQDQOSA-N
MW350.42 g/mol
LogP4.49
Rot. Bonds7

About 4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde

4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde (PubChem CID 88801672) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde.

Molecular Properties

Compound Name4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde
PubChem CID88801672
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde
SMILESCCCCc1ccc2/c(=N\Cc3ccccc3)c(C=O)c(NO)oc2c1
InChIInChI=1S/C21H22N2O3/c1-2-3-7-15-10-11-17-19(12-15)26-21(23-25)18(14-24)20(17)22-13-16-8-5-4-6-9-16/h4-6,8-12,14,23,25H,2-3,7,13H2,1H3/b22-20+
InChIKeySDQMWMYTFQRFDF-LSDHQDQOSA-N
XLogP4.49
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde?
The IUPAC name of 4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde (CID 88801672) is 4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde.
What is the SMILES notation for 4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde?
The canonical SMILES for 4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde is CCCCc1ccc2/c(=N\Cc3ccccc3)c(C=O)c(NO)oc2c1.
What is the InChIKey of 4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde?
The InChIKey is SDQMWMYTFQRFDF-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-2-3-7-15-10-11-17-19(12-15)26-21(23-25)18(14-24)20(17)22-13-16-8-5-4-6-9-16/h4-6,8-12,14,23,25H,2-3,7,13H2,1H3/b22-20+.
What are the key properties of 4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde?
4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde has a molecular weight of 350.42 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylimino-7-butyl-2-(hydroxyamino)chromene-3-carbaldehyde is sourced from PubChem (CID 88801672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).