3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one

C23H15NO3 — CID 5218953

IUPAC3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1c2ccccc2cc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15NO3/c25-23(16-9-11-19(12-10-16)24(26)27)14-13-22-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)22/h1-15H
InChIKeyCRLQJXFYAJZIER-UHFFFAOYSA-N
MW353.38 g/mol
LogP5.80
Rot. Bonds4

About 3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one

3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 5218953) has the molecular formula C23H15NO3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID5218953
Molecular FormulaC23H15NO3
Molecular Weight353.38 g/mol
Exact Mass353.11
IUPAC Name3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1c2ccccc2cc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15NO3/c25-23(16-9-11-19(12-10-16)24(26)27)14-13-22-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)22/h1-15H
InChIKeyCRLQJXFYAJZIER-UHFFFAOYSA-N
XLogP5.80
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.38
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-anthracen-9-yl-1-phenanthren-2-ylprop-2-en-1-one
CID 92909364
(E)-3-(2-chlorobenzo[h]quinolin-3-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 46846129
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832942
(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 6062819
3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4149722
(E)-3-(3-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6021810
(E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 169226730
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3123837
(E)-3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 6297637
2-(anthracen-9-ylmethylideneamino)-4-nitrophenol
CID 932237
N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-nitrophenyl)acetamide
CID 5338217

Frequently Asked Questions

What is the IUPAC name of 3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one (CID 5218953) is 3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1c2ccccc2cc2ccccc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is CRLQJXFYAJZIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO3/c25-23(16-9-11-19(12-10-16)24(26)27)14-13-22-20-7-3-1-5-17(20)15-18-6-2-4-8-21(18)22/h1-15H.
What are the key properties of 3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one?
3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 353.38 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 5218953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).