4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one

C24H17NO6 — CID 2186091

IUPAC4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
SMILESC[C@H](Oc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1)C(=O)c1ccccc1
InChIInChI=1S/C24H17NO6/c1-15(24(27)16-6-3-2-4-7-16)30-19-10-11-20-21(14-23(26)31-22(20)13-19)17-8-5-9-18(12-17)25(28)29/h2-15H,1H3/t15-/m0/s1
InChIKeyVMXVRJDMVLBIHM-HNNXBMFYSA-N
MW415.40 g/mol
LogP5.02
Rot. Bonds6

About 4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one

4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one (PubChem CID 2186091) has the molecular formula C24H17NO6 and a molecular weight of 415.40 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
PubChem CID2186091
Molecular FormulaC24H17NO6
Molecular Weight415.40 g/mol
Exact Mass415.11
IUPAC Name4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
SMILESC[C@H](Oc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1)C(=O)c1ccccc1
InChIInChI=1S/C24H17NO6/c1-15(24(27)16-6-3-2-4-7-16)30-19-10-11-20-21(14-23(26)31-22(20)13-19)17-8-5-9-18(12-17)25(28)29/h2-15H,1H3/t15-/m0/s1
InChIKeyVMXVRJDMVLBIHM-HNNXBMFYSA-N
XLogP5.02
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 1109317
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7095334
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-2-phenylacetate
CID 7896865
2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate
CID 5054539
(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 75490946
7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967902
(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate
CID 7076845
(2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate
CID 7896812
4-[[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 982177
7-[(2R)-1-methoxypropan-2-yl]oxy-4-phenylchromen-2-one
CID 172878951
(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
CID 7925901

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one?
The IUPAC name of 4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one (CID 2186091) is 4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one.
What is the SMILES notation for 4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one?
The canonical SMILES for 4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one is C[C@H](Oc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1)C(=O)c1ccccc1.
What is the InChIKey of 4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one?
The InChIKey is VMXVRJDMVLBIHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H17NO6/c1-15(24(27)16-6-3-2-4-7-16)30-19-10-11-20-21(14-23(26)31-22(20)13-19)17-8-5-9-18(12-17)25(28)29/h2-15H,1H3/t15-/m0/s1.
What are the key properties of 4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one?
4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one has a molecular weight of 415.40 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one is sourced from PubChem (CID 2186091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).