[4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate

C26H19NO9 — CID 2015150

IUPAC[4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate
SMILESCCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3c2=O)cc1
InChIInChI=1S/C26H19NO9/c1-2-12-33-25(29)16-6-8-19(9-7-16)35-23-15-34-22-14-20(10-11-21(22)24(23)28)36-26(30)17-4-3-5-18(13-17)27(31)32/h3-11,13-15H,2,12H2,1H3
InChIKeyLDGIJYWXOPOZIS-UHFFFAOYSA-N
MW489.44 g/mol
LogP5.28
Rot. Bonds8

About [4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate

[4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate (PubChem CID 2015150) has the molecular formula C26H19NO9 and a molecular weight of 489.44 g/mol. Its IUPAC name is [4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate
PubChem CID2015150
Molecular FormulaC26H19NO9
Molecular Weight489.44 g/mol
Exact Mass489.11
IUPAC Name[4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate
SMILESCCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3c2=O)cc1
InChIInChI=1S/C26H19NO9/c1-2-12-33-25(29)16-6-8-19(9-7-16)35-23-15-34-22-14-20(10-11-21(22)24(23)28)36-26(30)17-4-3-5-18(13-17)27(31)32/h3-11,13-15H,2,12H2,1H3
InChIKeyLDGIJYWXOPOZIS-UHFFFAOYSA-N
XLogP5.28
TPSA135.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
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

propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate
CID 2011635
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate
CID 1181427
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2031724
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
CID 7925901
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 1182984
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
[3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 21204112
2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17170803

Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate?
The IUPAC name of [4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate (CID 2015150) is [4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate.
What is the SMILES notation for [4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate?
The canonical SMILES for [4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate is CCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3c2=O)cc1.
What is the InChIKey of [4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate?
The InChIKey is LDGIJYWXOPOZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO9/c1-2-12-33-25(29)16-6-8-19(9-7-16)35-23-15-34-22-14-20(10-11-21(22)24(23)28)36-26(30)17-4-3-5-18(13-17)27(31)32/h3-11,13-15H,2,12H2,1H3.
What are the key properties of [4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate?
[4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate has a molecular weight of 489.44 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate is sourced from PubChem (CID 2015150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).