[3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C26H28N2O9 — CID 21204112

IUPAC[3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccc([N+](=O)[O-])cc3)coc2c1
InChIInChI=1S/C26H28N2O9/c1-6-15(2)22(27-25(31)37-26(3,4)5)24(30)36-18-11-12-19-20(13-18)34-14-21(23(19)29)35-17-9-7-16(8-10-17)28(32)33/h7-15,22H,6H2,1-5H3,(H,27,31)
InChIKeyIYLNKVXRPSTOOE-UHFFFAOYSA-N
MW512.52 g/mol
LogP5.34
Rot. Bonds8

About [3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 21204112) has the molecular formula C26H28N2O9 and a molecular weight of 512.52 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID21204112
Molecular FormulaC26H28N2O9
Molecular Weight512.52 g/mol
Exact Mass512.18
IUPAC Name[3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccc([N+](=O)[O-])cc3)coc2c1
InChIInChI=1S/C26H28N2O9/c1-6-15(2)22(27-25(31)37-26(3,4)5)24(30)36-18-11-12-19-20(13-18)34-14-21(23(19)29)35-17-9-7-16(8-10-17)28(32)33/h7-15,22H,6H2,1-5H3,(H,27,31)
InChIKeyIYLNKVXRPSTOOE-UHFFFAOYSA-N
XLogP5.34
TPSA147.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 40786441
(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 6578579
[3-(4-nitrophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3819689
(4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3841465
(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 1287018
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate
CID 1181427
(4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 98587292
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
[4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate
CID 2015150
propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate
CID 2011635

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 21204112) is [3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccc([N+](=O)[O-])cc3)coc2c1.
What is the InChIKey of [3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is IYLNKVXRPSTOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O9/c1-6-15(2)22(27-25(31)37-26(3,4)5)24(30)36-18-11-12-19-20(13-18)34-14-21(23(19)29)35-17-9-7-16(8-10-17)28(32)33/h7-15,22H,6H2,1-5H3,(H,27,31).
What are the key properties of [3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 512.52 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 21204112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).