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

C32H28N4O6 — CID 122194394

IUPAC1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]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)cc1
InChIInChI=1S/C32H28N4O6/c1-40-26-14-9-22(10-15-26)7-12-25(37)13-8-23-11-16-29(30(19-23)41-2)42-21-24-20-35(34-33-24)17-18-36-28-6-4-3-5-27(28)31(38)32(36)39/h3-16,19-20H,17-18,21H2,1-2H3/b12-7+,13-8+
InChIKeyJNEKOUKAVZGQQR-INOXDZRUSA-N
MW564.60 g/mol
LogP4.40
Rot. Bonds12

About 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-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-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (PubChem CID 122194394) 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-(4-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-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
PubChem CID122194394
Molecular FormulaC32H28N4O6
Molecular Weight564.60 g/mol
Exact Mass564.20
IUPAC Name1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]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)cc1
InChIInChI=1S/C32H28N4O6/c1-40-26-14-9-22(10-15-26)7-12-25(37)13-8-23-11-16-29(30(19-23)41-2)42-21-24-20-35(34-33-24)17-18-36-28-6-4-3-5-27(28)31(38)32(36)39/h3-16,19-20H,17-18,21H2,1-2H3/b12-7+,13-8+
InChIKeyJNEKOUKAVZGQQR-INOXDZRUSA-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-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione with MolForge

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Related Compounds

5-chloro-1-[2-[4-[[2-methoxy-4-[(1E,4E)-3-oxo-5-thiophen-2-ylpenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione
CID 122194547
4-[4-[4-[[2-methoxy-4-[(1E,4E)-5-(3-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]butoxy]chromen-2-one
CID 127046543
ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 143602565
ethyl 2-[4-[[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]methyl]triazol-1-yl]acetate
CID 165402412
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid
CID 135189757
(1E,4E)-1-[4-[[1-(7-chloroquinolin-4-yl)triazol-4-yl]methoxy]-3-methoxyphenyl]-5-(2,3,4-trimethoxyphenyl)penta-1,4-dien-3-one
CID 52945683
(E)-N-[[3-methoxy-4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]-3-phenylprop-2-enamide
CID 164889048
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804306
(1,3-dioxoisoindol-2-yl)methyl (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 30431228
(3Z)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-propylindol-2-one
CID 126119197
(6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2-methoxy-3-phenylmethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 54769989

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-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-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione (CID 122194394) is 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-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-(4-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-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]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)cc1.
What is the InChIKey of 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The InChIKey is JNEKOUKAVZGQQR-INOXDZRUSA-N. The full InChI is InChI=1S/C32H28N4O6/c1-40-26-14-9-22(10-15-26)7-12-25(37)13-8-23-11-16-29(30(19-23)41-2)42-21-24-20-35(34-33-24)17-18-36-28-6-4-3-5-27(28)31(38)32(36)39/h3-16,19-20H,17-18,21H2,1-2H3/b12-7+,13-8+.
What are the key properties of 1-[2-[4-[[2-methoxy-4-[(1E,4E)-5-(4-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-(4-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-(4-methoxyphenyl)-3-oxopenta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]ethyl]indole-2,3-dione is sourced from PubChem (CID 122194394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).