methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate

C28H22N2O5 — CID 21370567

IUPACmethyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C28H22N2O5/c1-34-22(31)15-35-17-12-10-16(11-13-17)14-29-30-27(32)25-23-18-6-2-3-7-19(18)24(26(25)28(30)33)21-9-5-4-8-20(21)23/h2-14,23-26H,15H2,1H3/b29-14+
InChIKeyVLDNRPLPSCBFIN-IPPBACCNSA-N
MW466.49 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate

methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate (PubChem CID 21370567) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate
PubChem CID21370567
Molecular FormulaC28H22N2O5
Molecular Weight466.49 g/mol
Exact Mass466.15
IUPAC Namemethyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C28H22N2O5/c1-34-22(31)15-35-17-12-10-16(11-13-17)14-29-30-27(32)25-23-18-6-2-3-7-19(18)24(26(25)28(30)33)21-9-5-4-8-20(21)23/h2-14,23-26H,15H2,1H3/b29-14+
InChIKeyVLDNRPLPSCBFIN-IPPBACCNSA-N
XLogP3.46
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate with MolForge

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Related Compounds

(15R,19S)-17-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 124558774
(15R,19S)-17-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126150566
(15R,19R)-17-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 124558773
17-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 4991972
ethyl 2-[4-[(Z)-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]phenoxy]acetate
CID 11892910
(15S,19S)-17-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126056305
(15R,19S)-17-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126155911
(15R,19R)-17-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137073127
(15R,19R)-17-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126168776
2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide
CID 126409948
methyl 2-[4-[(Z)-[(2-aminobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 5426953
2-[4-[(Z)-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]phenoxy]acetic acid
CID 124763312

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate (CID 21370567) is methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate is COC(=O)COc1ccc(/C=N/N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)cc1.
What is the InChIKey of methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate?
The InChIKey is VLDNRPLPSCBFIN-IPPBACCNSA-N. The full InChI is InChI=1S/C28H22N2O5/c1-34-22(31)15-35-17-12-10-16(11-13-17)14-29-30-27(32)25-23-18-6-2-3-7-19(18)24(26(25)28(30)33)21-9-5-4-8-20(21)23/h2-14,23-26H,15H2,1H3/b29-14+.
What are the key properties of methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate?
methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate has a molecular weight of 466.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 21370567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).