3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one

C20H15N3O5 — CID 11847169

IUPAC3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one
SMILESCOc1ccc2c(=O)c(Cn3ccnc3)c(-c3ccc([N+](=O)[O-])cc3)oc2c1
InChIInChI=1S/C20H15N3O5/c1-27-15-6-7-16-18(10-15)28-20(13-2-4-14(5-3-13)23(25)26)17(19(16)24)11-22-9-8-21-12-22/h2-10,12H,11H2,1H3
InChIKeyDTEZOESXMOWJRN-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.62
Rot. Bonds5

About 3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one

3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one (PubChem CID 11847169) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one
PubChem CID11847169
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one
SMILESCOc1ccc2c(=O)c(Cn3ccnc3)c(-c3ccc([N+](=O)[O-])cc3)oc2c1
InChIInChI=1S/C20H15N3O5/c1-27-15-6-7-16-18(10-15)28-20(13-2-4-14(5-3-13)23(25)26)17(19(16)24)11-22-9-8-21-12-22/h2-10,12H,11H2,1H3
InChIKeyDTEZOESXMOWJRN-UHFFFAOYSA-N
XLogP3.62
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one?
The IUPAC name of 3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one (CID 11847169) is 3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one is COc1ccc2c(=O)c(Cn3ccnc3)c(-c3ccc([N+](=O)[O-])cc3)oc2c1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one?
The InChIKey is DTEZOESXMOWJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-27-15-6-7-16-18(10-15)28-20(13-2-4-14(5-3-13)23(25)26)17(19(16)24)11-22-9-8-21-12-22/h2-10,12H,11H2,1H3.
What are the key properties of 3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one?
3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one has a molecular weight of 377.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-7-methoxy-2-(4-nitrophenyl)chromen-4-one is sourced from PubChem (CID 11847169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).