6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one

C27H23NO8 — CID 23795779

IUPAC6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one
SMILESCCc1cc2c(=O)c(Oc3ccccc3[N+](=O)[O-])c(C)oc2cc1OCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H23NO8/c1-4-17-13-20-25(14-24(17)34-15-22(29)18-9-11-19(33-3)12-10-18)35-16(2)27(26(20)30)36-23-8-6-5-7-21(23)28(31)32/h5-14H,4,15H2,1-3H3
InChIKeyVRYCAHOPJRBGJA-UHFFFAOYSA-N
MW489.48 g/mol
LogP5.63
Rot. Bonds9

About 6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one

6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one (PubChem CID 23795779) has the molecular formula C27H23NO8 and a molecular weight of 489.48 g/mol. Its IUPAC name is 6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one.

Molecular Properties

Compound Name6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one
PubChem CID23795779
Molecular FormulaC27H23NO8
Molecular Weight489.48 g/mol
Exact Mass489.14
IUPAC Name6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one
SMILESCCc1cc2c(=O)c(Oc3ccccc3[N+](=O)[O-])c(C)oc2cc1OCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H23NO8/c1-4-17-13-20-25(14-24(17)34-15-22(29)18-9-11-19(33-3)12-10-18)35-16(2)27(26(20)30)36-23-8-6-5-7-21(23)28(31)32/h5-14H,4,15H2,1-3H3
InChIKeyVRYCAHOPJRBGJA-UHFFFAOYSA-N
XLogP5.63
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-N'-[2-(2-nitrophenoxy)acetyl]acetohydrazide
CID 4931201
1-(4-butan-2-ylphenyl)-2-(2-nitrophenoxy)ethanone
CID 55318642
N-[(Z)-1-(6-methoxynaphthalen-2-yl)propylideneamino]-2-(2-nitrophenoxy)acetamide
CID 9466889
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 2500657
ethyl 2-[6-ethyl-3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 2337444
1-(4-methoxyphenyl)-2-naphthalen-1-yloxyethanone
CID 896643
1-(3-bromophenyl)-2-(2-nitrophenoxy)ethanone
CID 7503868
N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide
CID 8007533
1-(4-ethoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885400
(8,9,10-trimethoxy-6-oxobenzo[c]chromen-3-yl) 2-(2-nitrophenoxy)acetate
CID 23851709
3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one
CID 71414206
7-[2-(4-methoxyphenyl)-2-oxoethoxy]-3,4,8-trimethylchromen-2-one
CID 983934

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one?
The IUPAC name of 6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one (CID 23795779) is 6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one.
What is the SMILES notation for 6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one?
The canonical SMILES for 6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one is CCc1cc2c(=O)c(Oc3ccccc3[N+](=O)[O-])c(C)oc2cc1OCC(=O)c1ccc(OC)cc1.
What is the InChIKey of 6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one?
The InChIKey is VRYCAHOPJRBGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO8/c1-4-17-13-20-25(14-24(17)34-15-22(29)18-9-11-19(33-3)12-10-18)35-16(2)27(26(20)30)36-23-8-6-5-7-21(23)28(31)32/h5-14H,4,15H2,1-3H3.
What are the key properties of 6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one?
6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one has a molecular weight of 489.48 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-3-(2-nitrophenoxy)chromen-4-one is sourced from PubChem (CID 23795779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).