2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione

C25H23N3O8 — CID 108746404

IUPAC2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)CCCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C1)O2
InChIInChI=1S/C25H23N3O8/c1-35-15-7-8-20-17(12-15)19(29)13-25(36-20)9-11-26(14-25)21(30)6-3-10-27-23(31)16-4-2-5-18(28(33)34)22(16)24(27)32/h2,4-5,7-8,12H,3,6,9-11,13-14H2,1H3
InChIKeyBQOJBJLNAWQBPZ-UHFFFAOYSA-N
MW493.47 g/mol
LogP2.62
Rot. Bonds6

About 2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione

2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione (PubChem CID 108746404) has the molecular formula C25H23N3O8 and a molecular weight of 493.47 g/mol. Its IUPAC name is 2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione
PubChem CID108746404
Molecular FormulaC25H23N3O8
Molecular Weight493.47 g/mol
Exact Mass493.15
IUPAC Name2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)CCCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C1)O2
InChIInChI=1S/C25H23N3O8/c1-35-15-7-8-20-17(12-15)19(29)13-25(36-20)9-11-26(14-25)21(30)6-3-10-27-23(31)16-4-2-5-18(28(33)34)22(16)24(27)32/h2,4-5,7-8,12H,3,6,9-11,13-14H2,1H3
InChIKeyBQOJBJLNAWQBPZ-UHFFFAOYSA-N
XLogP2.62
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 52.62
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746420
6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746395
1'-[3-(2,4,6-trimethoxyphenyl)propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586182
1'-(2-chloropropanoyl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746453
2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108758208
6-methoxy-1'-(2,2,2-trifluoroacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768625
1'-[4-(4-ethylphenoxy)butanoyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758828
1'-[2-(4-methoxyphenoxy)acetyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585903
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
1'-[(2E,4E)-hexa-2,4-dienoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746393

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione (CID 108746404) is 2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione is COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)CCCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C1)O2.
What is the InChIKey of 2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione?
The InChIKey is BQOJBJLNAWQBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O8/c1-35-15-7-8-20-17(12-15)19(29)13-25(36-20)9-11-26(14-25)21(30)6-3-10-27-23(31)16-4-2-5-18(28(33)34)22(16)24(27)32/h2,4-5,7-8,12H,3,6,9-11,13-14H2,1H3.
What are the key properties of 2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione?
2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione has a molecular weight of 493.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methoxy-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)-4-oxobutyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 108746404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).