(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one

C22H15NO4 — CID 155512689

IUPAC(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/C1=Cc2c(ccc3ccccc23)OC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15NO4/c24-21(17-6-9-18(10-7-17)23(25)26)11-5-15-13-20-19-4-2-1-3-16(19)8-12-22(20)27-14-15/h1-13H,14H2/b11-5+
InChIKeyYFRJCYZCCDXDIT-VZUCSPMQSA-N
MW357.37 g/mol
LogP4.96
Rot. Bonds4

About (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one

(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 155512689) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID155512689
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/C1=Cc2c(ccc3ccccc23)OC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H15NO4/c24-21(17-6-9-18(10-7-17)23(25)26)11-5-15-13-20-19-4-2-1-3-16(19)8-12-22(20)27-14-15/h1-13H,14H2/b11-5+
InChIKeyYFRJCYZCCDXDIT-VZUCSPMQSA-N
XLogP4.96
TPSA69.44 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': 'Michael_acceptor_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 (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one (CID 155512689) is (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/C1=Cc2c(ccc3ccccc23)OC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is YFRJCYZCCDXDIT-VZUCSPMQSA-N. The full InChI is InChI=1S/C22H15NO4/c24-21(17-6-9-18(10-7-17)23(25)26)11-5-15-13-20-19-4-2-1-3-16(19)8-12-22(20)27-14-15/h1-13H,14H2/b11-5+.
What are the key properties of (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one?
(E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-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 (E)-3-(3H-benzo[f]chromen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 155512689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).