2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one

C22H13NO5 — CID 71334579

IUPAC2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C22H13NO5/c24-20(11-7-14-5-9-16(10-6-14)23(26)27)19-13-18-17-4-2-1-3-15(17)8-12-21(18)28-22(19)25/h1-13H
InChIKeyRIUHIBIWHUVSTE-UHFFFAOYSA-N
MW371.35 g/mol
LogP4.75
Rot. Bonds4

About 2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one

2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one (PubChem CID 71334579) has the molecular formula C22H13NO5 and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one
PubChem CID71334579
Molecular FormulaC22H13NO5
Molecular Weight371.35 g/mol
Exact Mass371.08
IUPAC Name2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C22H13NO5/c24-20(11-7-14-5-9-16(10-6-14)23(26)27)19-13-18-17-4-2-1-3-15(17)8-12-21(18)28-22(19)25/h1-13H
InChIKeyRIUHIBIWHUVSTE-UHFFFAOYSA-N
XLogP4.75
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3813171
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921
(E)-3-(3-nitrophenyl)-N-(3-oxobenzo[f]chromen-2-yl)prop-2-enamide
CID 46496423
4-nitro-N-(3-oxobenzo[f]chromen-2-yl)benzamide
CID 15999780
methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
CID 5055933
(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 34046964
2-nitrobenzo[f]chromen-3-one
CID 13399886
(E)-1-benzo[e][1]benzofuran-2-yl-3-(4-methylphenyl)prop-2-en-1-one
CID 139233689
2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
CID 4036429
5-chloro-7-iodoquinolin-8-olate;copper(1+);2-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]benzo[f]chromen-3-one;hydrate
CID 86577575
1-(2-hydroxy-5-nitrophenyl)-3-naphthalen-2-ylprop-2-en-1-one
CID 71325793
2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one
CID 12060597

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one?
The IUPAC name of 2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one (CID 71334579) is 2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one is O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one?
The InChIKey is RIUHIBIWHUVSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO5/c24-20(11-7-14-5-9-16(10-6-14)23(26)27)19-13-18-17-4-2-1-3-15(17)8-12-21(18)28-22(19)25/h1-13H.
What are the key properties of 2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one?
2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one has a molecular weight of 371.35 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one is sourced from PubChem (CID 71334579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).