1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone

C25H20N2O5 — CID 51056112

IUPAC1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone
SMILESCOc1ccc(C(=O)c2cc(C(C)=O)c3cc(Cc4ccc([N+](=O)[O-])cc4)ccn23)cc1
InChIInChI=1S/C25H20N2O5/c1-16(28)22-15-24(25(29)19-5-9-21(32-2)10-6-19)26-12-11-18(14-23(22)26)13-17-3-7-20(8-4-17)27(30)31/h3-12,14-15H,13H2,1-2H3
InChIKeyJSAOXNMSQBRESX-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.88
Rot. Bonds7

About 1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone

1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone (PubChem CID 51056112) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone
PubChem CID51056112
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone
SMILESCOc1ccc(C(=O)c2cc(C(C)=O)c3cc(Cc4ccc([N+](=O)[O-])cc4)ccn23)cc1
InChIInChI=1S/C25H20N2O5/c1-16(28)22-15-24(25(29)19-5-9-21(32-2)10-6-19)26-12-11-18(14-23(22)26)13-17-3-7-20(8-4-17)27(30)31/h3-12,14-15H,13H2,1-2H3
InChIKeyJSAOXNMSQBRESX-UHFFFAOYSA-N
XLogP4.88
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-hydroxy-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 14241911
ethyl 7-amino-3-(4-methoxybenzoyl)indolizine-1-carboxylate
CID 171462969
(2-chloro-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 12585195
ethane;1-[2-hydroxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone
CID 91044178
1-[2-methoxy-5-[(4-methoxyphenyl)methyl]phenyl]ethanone
CID 22961575
ethyl 3-(4-methoxybenzoyl)-7-(trifluoromethyl)indolizine-1-carboxylate
CID 170530629
6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 10071443
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
(4-methoxyphenyl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 2915911
[1-[(4-nitrophenyl)methyl]indol-6-yl] acetate
CID 174506906
[(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate
CID 7244988
methyl 7-methyl-3-(3-nitrobenzoyl)indolizine-1-carboxylate
CID 5048123

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone?
The IUPAC name of 1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone (CID 51056112) is 1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone is COc1ccc(C(=O)c2cc(C(C)=O)c3cc(Cc4ccc([N+](=O)[O-])cc4)ccn23)cc1.
What is the InChIKey of 1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone?
The InChIKey is JSAOXNMSQBRESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-16(28)22-15-24(25(29)19-5-9-21(32-2)10-6-19)26-12-11-18(14-23(22)26)13-17-3-7-20(8-4-17)27(30)31/h3-12,14-15H,13H2,1-2H3.
What are the key properties of 1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone?
1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone has a molecular weight of 428.44 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxybenzoyl)-7-[(4-nitrophenyl)methyl]indolizin-1-yl]ethanone is sourced from PubChem (CID 51056112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).