2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate

C19H16ClN2O6- — CID 23375213

IUPAC2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate
SMILESCOc1cc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)cc(Cl)c1OCC(=O)[O-]
InChIInChI=1S/C19H17ClN2O6/c1-27-13-5-9(4-12(20)17(13)28-8-14(23)24)7-21-22-18(25)15-10-2-3-11(6-10)16(15)19(22)26/h2-5,7,10-11,15-16H,6,8H2,1H3,(H,23,24)/p-1/b21-7-/t10-,11-,15-,16+/m1/s1
InChIKeyDEKOZJHYEARQFI-GIDWAPRZSA-M
MW403.80 g/mol
LogP0.62
Rot. Bonds6

About 2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate

2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate (PubChem CID 23375213) has the molecular formula C19H16ClN2O6- and a molecular weight of 403.80 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate
PubChem CID23375213
Molecular FormulaC19H16ClN2O6-
Molecular Weight403.80 g/mol
Exact Mass403.07
IUPAC Name2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate
SMILESCOc1cc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)cc(Cl)c1OCC(=O)[O-]
InChIInChI=1S/C19H17ClN2O6/c1-27-13-5-9(4-12(20)17(13)28-8-14(23)24)7-21-22-18(25)15-10-2-3-11(6-10)16(15)19(22)26/h2-5,7,10-11,15-16H,6,8H2,1H3,(H,23,24)/p-1/b21-7-/t10-,11-,15-,16+/m1/s1
InChIKeyDEKOZJHYEARQFI-GIDWAPRZSA-M
XLogP0.62
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate with MolForge

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Related Compounds

(1R,2R,6S,7R)-4-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409140
(1R,2R,6S,7R)-4-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409599
(1R,2R,6S,7R)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126407204
(1R,2R,6S,7R)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408905
2-[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetamide
CID 126406154
(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
2-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 3937445
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
4-[[3-chloro-5-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3954410
4-[(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5025328
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 4655580
(1R,2R,6S,7R)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126406113

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate?
The IUPAC name of 2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate (CID 23375213) is 2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for 2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for 2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate is COc1cc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2)cc(Cl)c1OCC(=O)[O-].
What is the InChIKey of 2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate?
The InChIKey is DEKOZJHYEARQFI-GIDWAPRZSA-M. The full InChI is InChI=1S/C19H17ClN2O6/c1-27-13-5-9(4-12(20)17(13)28-8-14(23)24)7-21-22-18(25)15-10-2-3-11(6-10)16(15)19(22)26/h2-5,7,10-11,15-16H,6,8H2,1H3,(H,23,24)/p-1/b21-7-/t10-,11-,15-,16+/m1/s1.
What are the key properties of 2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate?
2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate has a molecular weight of 403.80 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 23375213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).