1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione

C33H30N4O7 — CID 122194393

IUPAC1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5ccccc54)nn3)c(OC)c2)cc1OC
InChIInChI=1S/C33H30N4O7/c1-41-28-14-10-22(18-30(28)42-2)8-12-25(38)13-9-23-11-15-29(31(19-23)43-3)44-21-24-20-36(35-34-24)16-17-37-27-7-5-4-6-26(27)32(39)33(37)40/h4-15,18-20H,16-17,21H2,1-3H3/b12-8+,13-9+
InChIKeyZCIPHEFUGALZRP-QHKWOANTSA-N
MW594.62 g/mol
LogP4.41
Rot. Bonds13

About 1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione

1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (PubChem CID 122194393) has the molecular formula C33H30N4O7 and a molecular weight of 594.62 g/mol. Its IUPAC name is 1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
PubChem CID122194393
Molecular FormulaC33H30N4O7
Molecular Weight594.62 g/mol
Exact Mass594.21
IUPAC Name1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5ccccc54)nn3)c(OC)c2)cc1OC
InChIInChI=1S/C33H30N4O7/c1-41-28-14-10-22(18-30(28)42-2)8-12-25(38)13-9-23-11-15-29(31(19-23)43-3)44-21-24-20-36(35-34-24)16-17-37-27-7-5-4-6-26(27)32(39)33(37)40/h4-15,18-20H,16-17,21H2,1-3H3/b12-8+,13-9+
InChIKeyZCIPHEFUGALZRP-QHKWOANTSA-N
XLogP4.41
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The IUPAC name of 1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (CID 122194393) is 1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione.
What is the SMILES notation for 1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The canonical SMILES for 1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is COc1ccc(/C=C/C(=O)/C=C/c2ccc(OCc3cn(CCN4C(=O)C(=O)c5ccccc54)nn3)c(OC)c2)cc1OC.
What is the InChIKey of 1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The InChIKey is ZCIPHEFUGALZRP-QHKWOANTSA-N. The full InChI is InChI=1S/C33H30N4O7/c1-41-28-14-10-22(18-30(28)42-2)8-12-25(38)13-9-23-11-15-29(31(19-23)43-3)44-21-24-20-36(35-34-24)16-17-37-27-7-5-4-6-26(27)32(39)33(37)40/h4-15,18-20H,16-17,21H2,1-3H3/b12-8+,13-9+.
What are the key properties of 1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione has a molecular weight of 594.62 g/mol, XLogP of 4.41, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[4-[(1E,4E)-5-(3,4-dimethoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is sourced from PubChem (CID 122194393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).