ethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate

C22H19NO8 — CID 54681907

IUPACethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(c1cccc([N+](=O)[O-])c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C22H19NO8/c1-3-30-21(26)17(12(2)24)18(13-7-6-8-14(11-13)23(28)29)19-20(25)15-9-4-5-10-16(15)31-22(19)27/h4-11,17-18,25H,3H2,1-2H3
InChIKeyJHBSZXNSPBPDEC-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.31
Rot. Bonds7

About ethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate

ethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate (PubChem CID 54681907) has the molecular formula C22H19NO8 and a molecular weight of 425.39 g/mol. Its IUPAC name is ethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate
PubChem CID54681907
Molecular FormulaC22H19NO8
Molecular Weight425.39 g/mol
Exact Mass425.11
IUPAC Nameethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(c1cccc([N+](=O)[O-])c1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C22H19NO8/c1-3-30-21(26)17(12(2)24)18(13-7-6-8-14(11-13)23(28)29)19-20(25)15-9-4-5-10-16(15)31-22(19)27/h4-11,17-18,25H,3H2,1-2H3
InChIKeyJHBSZXNSPBPDEC-UHFFFAOYSA-N
XLogP3.31
TPSA136.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

Acenocoumarol
CID 54676537
(R)-Acenocoumarol
CID 54699177
4-hydroxy-3-[3-(3-nitrophenoxy)propyl]-2H-chromen-2-one
CID 54688504
3,3'-((4-nitrophenyl)methylene)bis(4-hydroxy-2H-chromen-2-one)
CID 54676522
(4-Hydroxy-2-methyl-6-nitro-chroman-4-yl)-acetic acid
CID 13850062
3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46888166
Nitrofarin
CID 54682134
3-Ethoxy-3-[4-[(3-nitrophenyl)methoxy]phenyl]propanoic acid
CID 58172969
ethyl 2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carboxylate
CID 2837572
2H-1-Benzopyran-2-one, 4-(acetyloxy)-3-(1-(4-nitrophenyl)-3-oxobutyl)-
CID 2825815
4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-nitrophenyl)methyl]-2H-chromen-2-one
CID 54680880
Ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
CID 1296035

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate (CID 54681907) is ethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)C(c1cccc([N+](=O)[O-])c1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of ethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate?
The InChIKey is JHBSZXNSPBPDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO8/c1-3-30-21(26)17(12(2)24)18(13-7-6-8-14(11-13)23(28)29)19-20(25)15-9-4-5-10-16(15)31-22(19)27/h4-11,17-18,25H,3H2,1-2H3.
What are the key properties of ethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate?
ethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate has a molecular weight of 425.39 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-(3-nitrophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 54681907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).