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

C32H28N4O6 — CID 122194451

IUPAC1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1ccccc1/C=C/C(=O)/C=C/c1ccc(OCc2cn(CCN3C(=O)C(=O)c4ccccc43)nn2)c(OC)c1
InChIInChI=1S/C32H28N4O6/c1-40-28-10-6-3-7-23(28)13-15-25(37)14-11-22-12-16-29(30(19-22)41-2)42-21-24-20-35(34-33-24)17-18-36-27-9-5-4-8-26(27)31(38)32(36)39/h3-16,19-20H,17-18,21H2,1-2H3/b14-11+,15-13+
InChIKeySTRGEIPLSUALEN-KFWRFBQVSA-N
MW564.60 g/mol
LogP4.40
Rot. Bonds12

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

1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (PubChem CID 122194451) has the molecular formula C32H28N4O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
PubChem CID122194451
Molecular FormulaC32H28N4O6
Molecular Weight564.60 g/mol
Exact Mass564.20
IUPAC Name1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESCOc1ccccc1/C=C/C(=O)/C=C/c1ccc(OCc2cn(CCN3C(=O)C(=O)c4ccccc43)nn2)c(OC)c1
InChIInChI=1S/C32H28N4O6/c1-40-28-10-6-3-7-23(28)13-15-25(37)14-11-22-12-16-29(30(19-22)41-2)42-21-24-20-35(34-33-24)17-18-36-27-9-5-4-8-26(27)31(38)32(36)39/h3-16,19-20H,17-18,21H2,1-2H3/b14-11+,15-13+
InChIKeySTRGEIPLSUALEN-KFWRFBQVSA-N
XLogP4.40
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.60
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione with MolForge

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Related Compounds

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CID 54769987
CID 54769988
CID 54769988
CID 56969080
CID 56969080
CID 137655640
CID 137655640
CID 46884306
CID 46884306
CID 46884312
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CID 54769774
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CID 54769989

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The IUPAC name of 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (CID 122194451) is 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione.
What is the SMILES notation for 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The canonical SMILES for 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is COc1ccccc1/C=C/C(=O)/C=C/c1ccc(OCc2cn(CCN3C(=O)C(=O)c4ccccc43)nn2)c(OC)c1.
What is the InChIKey of 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The InChIKey is STRGEIPLSUALEN-KFWRFBQVSA-N. The full InChI is InChI=1S/C32H28N4O6/c1-40-28-10-6-3-7-23(28)13-15-25(37)14-11-22-12-16-29(30(19-22)41-2)42-21-24-20-35(34-33-24)17-18-36-27-9-5-4-8-26(27)31(38)32(36)39/h3-16,19-20H,17-18,21H2,1-2H3/b14-11+,15-13+.
What are the key properties of 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione has a molecular weight of 564.60 g/mol, XLogP of 4.40, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(2-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is sourced from PubChem (CID 122194451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).