4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide

C21H19N3O6 — CID 134813009

IUPAC4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide
SMILESCc1cc(=O)oc2cc(OCCCC(=O)NN=Cc3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C21H19N3O6/c1-14-10-21(26)30-19-12-17(7-8-18(14)19)29-9-3-6-20(25)23-22-13-15-4-2-5-16(11-15)24(27)28/h2,4-5,7-8,10-13H,3,6,9H2,1H3,(H,23,25)
InChIKeyBGWPHXKTVPIMSA-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.32
Rot. Bonds8

About 4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide

4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide (PubChem CID 134813009) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide
PubChem CID134813009
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide
SMILESCc1cc(=O)oc2cc(OCCCC(=O)NN=Cc3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C21H19N3O6/c1-14-10-21(26)30-19-12-17(7-8-18(14)19)29-9-3-6-20(25)23-22-13-15-4-2-5-16(11-15)24(27)28/h2,4-5,7-8,10-13H,3,6,9H2,1H3,(H,23,25)
InChIKeyBGWPHXKTVPIMSA-UHFFFAOYSA-N
XLogP3.32
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide?
The IUPAC name of 4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide (CID 134813009) is 4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide?
The canonical SMILES for 4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide is Cc1cc(=O)oc2cc(OCCCC(=O)NN=Cc3cccc([N+](=O)[O-])c3)ccc12.
What is the InChIKey of 4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide?
The InChIKey is BGWPHXKTVPIMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-14-10-21(26)30-19-12-17(7-8-18(14)19)29-9-3-6-20(25)23-22-13-15-4-2-5-16(11-15)24(27)28/h2,4-5,7-8,10-13H,3,6,9H2,1H3,(H,23,25).
What are the key properties of 4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide?
4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide has a molecular weight of 409.40 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-oxochromen-7-yl)oxy-N-[(3-nitrophenyl)methylideneamino]butanamide is sourced from PubChem (CID 134813009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).