3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one

C22H15NO4 — CID 2728983

IUPAC3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one
SMILESO=c1c(Cc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C22H15NO4/c24-21-18-8-4-5-9-20(18)27-22(16-6-2-1-3-7-16)19(21)14-15-10-12-17(13-11-15)23(25)26/h1-13H,14H2
InChIKeyVPPVPOOVYATXKZ-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.96
Rot. Bonds4

About 3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one

3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one (PubChem CID 2728983) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one
PubChem CID2728983
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one
SMILESO=c1c(Cc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C22H15NO4/c24-21-18-8-4-5-9-20(18)27-22(16-6-2-1-3-7-16)19(21)14-15-10-12-17(13-11-15)23(25)26/h1-13H,14H2
InChIKeyVPPVPOOVYATXKZ-UHFFFAOYSA-N
XLogP4.96
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one (CID 2728983) is 3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one is O=c1c(Cc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)oc2ccccc12.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one?
The InChIKey is VPPVPOOVYATXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4/c24-21-18-8-4-5-9-20(18)27-22(16-6-2-1-3-7-16)19(21)14-15-10-12-17(13-11-15)23(25)26/h1-13H,14H2.
What are the key properties of 3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one?
3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one has a molecular weight of 357.37 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]-2-phenylchromen-4-one is sourced from PubChem (CID 2728983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).