[4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate

C32H26N2O8 — CID 21370456

IUPAC[4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate
SMILESCOc1ccc(C(=C2C3C=CC2C2C(=O)N(c4ccc(OC(C)=O)c([N+](=O)[O-])c4)C(=O)C32)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H26N2O8/c1-17(35)42-26-15-8-20(16-25(26)34(38)39)33-31(36)29-23-13-14-24(30(29)32(33)37)28(23)27(18-4-9-21(40-2)10-5-18)19-6-11-22(41-3)12-7-19/h4-16,23-24,29-30H,1-3H3
InChIKeyFNXPZMMKIMUCEB-UHFFFAOYSA-N
MW566.57 g/mol
LogP4.96
Rot. Bonds7

About [4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate

[4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate (PubChem CID 21370456) has the molecular formula C32H26N2O8 and a molecular weight of 566.57 g/mol. Its IUPAC name is [4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate
PubChem CID21370456
Molecular FormulaC32H26N2O8
Molecular Weight566.57 g/mol
Exact Mass566.17
IUPAC Name[4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate
SMILESCOc1ccc(C(=C2C3C=CC2C2C(=O)N(c4ccc(OC(C)=O)c([N+](=O)[O-])c4)C(=O)C32)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H26N2O8/c1-17(35)42-26-15-8-20(16-25(26)34(38)39)33-31(36)29-23-13-14-24(30(29)32(33)37)28(23)27(18-4-9-21(40-2)10-5-18)19-6-11-22(41-3)12-7-19/h4-16,23-24,29-30H,1-3H3
InChIKeyFNXPZMMKIMUCEB-UHFFFAOYSA-N
XLogP4.96
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6R,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124558588
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-nitrophenyl] acetate
CID 6593583
[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-nitrophenyl] acetate
CID 2929920
[4-[(1R,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate
CID 99720744
[4-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-2-nitrophenyl] acetate
CID 98093271
(1R,2S,6R,7R)-10-benzhydrylidene-4-(4-methyl-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100811738
[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrophenyl] acetate
CID 1293611
(1S,2S,6R,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124763285
(1S,2R,6R,7R)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27013696
(1R,2R,6R,7R)-10-benzhydrylidene-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198997
(1R,2S,6R,7R)-10-benzhydrylidene-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98198996
[3-[(1R,2R,6R,7R)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 124558987

Frequently Asked Questions

What is the IUPAC name of [4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate?
The IUPAC name of [4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate (CID 21370456) is [4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate.
What is the SMILES notation for [4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate?
The canonical SMILES for [4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate is COc1ccc(C(=C2C3C=CC2C2C(=O)N(c4ccc(OC(C)=O)c([N+](=O)[O-])c4)C(=O)C32)c2ccc(OC)cc2)cc1.
What is the InChIKey of [4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate?
The InChIKey is FNXPZMMKIMUCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O8/c1-17(35)42-26-15-8-20(16-25(26)34(38)39)33-31(36)29-23-13-14-24(30(29)32(33)37)28(23)27(18-4-9-21(40-2)10-5-18)19-6-11-22(41-3)12-7-19/h4-16,23-24,29-30H,1-3H3.
What are the key properties of [4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate?
[4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate has a molecular weight of 566.57 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10-[bis(4-methoxyphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-nitrophenyl] acetate is sourced from PubChem (CID 21370456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).