4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one

C21H19NO6 — CID 6962153

IUPAC4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one
SMILESCCC(=O)C[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(OC)c2ccccc2oc1=O
InChIInChI=1S/C21H19NO6/c1-3-15(23)12-17(13-8-10-14(11-9-13)22(25)26)19-20(27-2)16-6-4-5-7-18(16)28-21(19)24/h4-11,17H,3,12H2,1-2H3/t17-/m0/s1
InChIKeyJGFRWAOCRVYMMX-KRWDZBQOSA-N
MW381.38 g/mol
LogP4.21
Rot. Bonds7

About 4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one

4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one (PubChem CID 6962153) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one.

Molecular Properties

Compound Name4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one
PubChem CID6962153
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one
SMILESCCC(=O)C[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(OC)c2ccccc2oc1=O
InChIInChI=1S/C21H19NO6/c1-3-15(23)12-17(13-8-10-14(11-9-13)22(25)26)19-20(27-2)16-6-4-5-7-18(16)28-21(19)24/h4-11,17H,3,12H2,1-2H3/t17-/m0/s1
InChIKeyJGFRWAOCRVYMMX-KRWDZBQOSA-N
XLogP4.21
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.21
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

[3-[(1R)-1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate
CID 6976816
lanthanum(3+);tris(3-[1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-olate)
CID 11983133
2-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-(4-nitrophenyl)butan-2-ylidene]amino]oxyacetic acid
CID 90195954
sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
CID 126465817
3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one
CID 54747194
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
[2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] methanesulfonate
CID 87764260
5-hydroxy-4-methoxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
CID 54370756
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
3-[1-(4-aminophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54695527
3-[(1R)-1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54704925

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one?
The IUPAC name of 4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one (CID 6962153) is 4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one.
What is the SMILES notation for 4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one?
The canonical SMILES for 4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one is CCC(=O)C[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(OC)c2ccccc2oc1=O.
What is the InChIKey of 4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one?
The InChIKey is JGFRWAOCRVYMMX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19NO6/c1-3-15(23)12-17(13-8-10-14(11-9-13)22(25)26)19-20(27-2)16-6-4-5-7-18(16)28-21(19)24/h4-11,17H,3,12H2,1-2H3/t17-/m0/s1.
What are the key properties of 4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one?
4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one has a molecular weight of 381.38 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one is sourced from PubChem (CID 6962153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).