4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid

C25H21N3O8 — CID 3391552

IUPAC4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
SMILESCOc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H21N3O8/c1-35-19-9-14(11-26-27-23(29)20-16-6-7-17(10-16)21(20)24(27)30)8-18(28(33)34)22(19)36-12-13-2-4-15(5-3-13)25(31)32/h2-9,11,16-17,20-21H,10,12H2,1H3,(H,31,32)
InChIKeyPGPWGTDMEAXNRP-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.02
Rot. Bonds8

About 4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid

4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 3391552) has the molecular formula C25H21N3O8 and a molecular weight of 491.46 g/mol. Its IUPAC name is 4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
PubChem CID3391552
Molecular FormulaC25H21N3O8
Molecular Weight491.46 g/mol
Exact Mass491.13
IUPAC Name4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
SMILESCOc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H21N3O8/c1-35-19-9-14(11-26-27-23(29)20-16-6-7-17(10-16)21(20)24(27)30)8-18(28(33)34)22(19)36-12-13-2-4-15(5-3-13)25(31)32/h2-9,11,16-17,20-21H,10,12H2,1H3,(H,31,32)
InChIKeyPGPWGTDMEAXNRP-UHFFFAOYSA-N
XLogP3.02
TPSA148.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126412498
methyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]acetate
CID 4268745
(1R,2S,6R,7R)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410527
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3959627
2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]-N-phenylacetamide
CID 126413512
(2S)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]propanoic acid
CID 126409840
[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-nitrophenyl] acetate
CID 126409815
4-[[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126412688
(1R,2S,6R,7R)-4-[[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413156
3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 5042114
(1R,2R,6S,7R)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413539
3-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 4238560

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid (CID 3391552) is 4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid is COc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid?
The InChIKey is PGPWGTDMEAXNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O8/c1-35-19-9-14(11-26-27-23(29)20-16-6-7-17(10-16)21(20)24(27)30)8-18(28(33)34)22(19)36-12-13-2-4-15(5-3-13)25(31)32/h2-9,11,16-17,20-21H,10,12H2,1H3,(H,31,32).
What are the key properties of 4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid?
4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 491.46 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 3391552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).