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

C26H23ClN2O6 — CID 4268743

IUPAC3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C26H23ClN2O6/c1-2-34-20-10-15(9-19(27)23(20)35-13-14-4-3-5-18(8-14)26(32)33)12-28-29-24(30)21-16-6-7-17(11-16)22(21)25(29)31/h3-10,12,16-17,21-22H,2,11,13H2,1H3,(H,32,33)
InChIKeyZCMGJALRXPMDMH-UHFFFAOYSA-N
MW494.93 g/mol
LogP4.16
Rot. Bonds8

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

3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 4268743) has the molecular formula C26H23ClN2O6 and a molecular weight of 494.93 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
PubChem CID4268743
Molecular FormulaC26H23ClN2O6
Molecular Weight494.93 g/mol
Exact Mass494.12
IUPAC Name3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C26H23ClN2O6/c1-2-34-20-10-15(9-19(27)23(20)35-13-14-4-3-5-18(8-14)26(32)33)12-28-29-24(30)21-16-6-7-17(11-16)22(21)25(29)31/h3-10,12,16-17,21-22H,2,11,13H2,1H3,(H,32,33)
InChIKeyZCMGJALRXPMDMH-UHFFFAOYSA-N
XLogP4.16
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126407666
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
3-[[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126411780
4-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4281418
3-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 4681231
4-[[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126408011
(1R,2S,6R,7R)-4-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 126186069
3-[[4-chloro-2-[[(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 126413329
(1S,2S,6R,7S)-4-[(Z)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23350550
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408383
3-[[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 3889418
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid (CID 4268743) is 3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is ZCMGJALRXPMDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O6/c1-2-34-20-10-15(9-19(27)23(20)35-13-14-4-3-5-18(8-14)26(32)33)12-28-29-24(30)21-16-6-7-17(11-16)22(21)25(29)31/h3-10,12,16-17,21-22H,2,11,13H2,1H3,(H,32,33).
What are the key properties of 3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid?
3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 494.93 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 4268743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).