ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate

C22H21NO7 — CID 1295508

IUPACethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIInChI=1S/C22H21NO7/c1-3-28-21(24)11-10-19-14(2)18-9-8-17(12-20(18)30-22(19)25)29-13-15-4-6-16(7-5-15)23(26)27/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyPXDKXDHECIHOGB-UHFFFAOYSA-N
MW411.41 g/mol
LogP4.08
Rot. Bonds8

About ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate

ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate (PubChem CID 1295508) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate
PubChem CID1295508
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Nameethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O
InChIInChI=1S/C22H21NO7/c1-3-28-21(24)11-10-19-14(2)18-9-8-17(12-20(18)30-22(19)25)29-13-15-4-6-16(7-5-15)23(26)27/h4-9,12H,3,10-11,13H2,1-2H3
InChIKeyPXDKXDHECIHOGB-UHFFFAOYSA-N
XLogP4.08
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate?
The IUPAC name of ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate (CID 1295508) is ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate?
The canonical SMILES for ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate is CCOC(=O)CCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O.
What is the InChIKey of ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate?
The InChIKey is PXDKXDHECIHOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-3-28-21(24)11-10-19-14(2)18-9-8-17(12-20(18)30-22(19)25)29-13-15-4-6-16(7-5-15)23(26)27/h4-9,12H,3,10-11,13H2,1-2H3.
What are the key properties of ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate?
ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate has a molecular weight of 411.41 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate is sourced from PubChem (CID 1295508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).