ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate

C24H25NO8 — CID 1298505

IUPACethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])ccc3OC)c(C)c2oc1=O
InChIInChI=1S/C24H25NO8/c1-5-31-22(26)11-8-19-14(2)18-7-10-20(15(3)23(18)33-24(19)27)32-13-16-12-17(25(28)29)6-9-21(16)30-4/h6-7,9-10,12H,5,8,11,13H2,1-4H3
InChIKeyPTRWTMIFGLSIDS-UHFFFAOYSA-N
MW455.46 g/mol
LogP4.40
Rot. Bonds9

About ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate

ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate (PubChem CID 1298505) has the molecular formula C24H25NO8 and a molecular weight of 455.46 g/mol. Its IUPAC name is ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
PubChem CID1298505
Molecular FormulaC24H25NO8
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Nameethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate
SMILESCCOC(=O)CCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])ccc3OC)c(C)c2oc1=O
InChIInChI=1S/C24H25NO8/c1-5-31-22(26)11-8-19-14(2)18-7-10-20(15(3)23(18)33-24(19)27)32-13-16-12-17(25(28)29)6-9-21(16)30-4/h6-7,9-10,12H,5,8,11,13H2,1-4H3
InChIKeyPTRWTMIFGLSIDS-UHFFFAOYSA-N
XLogP4.40
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate?
The IUPAC name of ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate (CID 1298505) is ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate?
The canonical SMILES for ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate is CCOC(=O)CCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])ccc3OC)c(C)c2oc1=O.
What is the InChIKey of ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate?
The InChIKey is PTRWTMIFGLSIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO8/c1-5-31-22(26)11-8-19-14(2)18-7-10-20(15(3)23(18)33-24(19)27)32-13-16-12-17(25(28)29)6-9-21(16)30-4/h6-7,9-10,12H,5,8,11,13H2,1-4H3.
What are the key properties of ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate?
ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate has a molecular weight of 455.46 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoate is sourced from PubChem (CID 1298505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).