[5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate

C27H24N2O4 — CID 58387394

IUPAC[5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc3cnn(Cc4ccccc4)c23)cc1OC(C)=O
InChIInChI=1S/C27H24N2O4/c1-19(30)33-26-15-20(12-14-25(26)32-2)11-13-24(31)16-22-9-6-10-23-17-28-29(27(22)23)18-21-7-4-3-5-8-21/h3-15,17H,16,18H2,1-2H3/b13-11+
InChIKeyJUMQTBNSSMUIEC-ACCUITESSA-N
MW440.50 g/mol
LogP4.84
Rot. Bonds8

About [5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate

[5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 58387394) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is [5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
PubChem CID58387394
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name[5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc3cnn(Cc4ccccc4)c23)cc1OC(C)=O
InChIInChI=1S/C27H24N2O4/c1-19(30)33-26-15-20(12-14-25(26)32-2)11-13-24(31)16-22-9-6-10-23-17-28-29(27(22)23)18-21-7-4-3-5-8-21/h3-15,17H,16,18H2,1-2H3/b13-11+
InChIKeyJUMQTBNSSMUIEC-ACCUITESSA-N
XLogP4.84
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[(E)-4-(1-benzylindol-4-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
CID 58387266
[5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
CID 58387444
[2-methoxy-5-[(E)-4-[2-(methoxymethyl)phenyl]-3-oxobut-1-enyl]phenyl] acetate
CID 58387303
[2-methoxy-5-[2-(8-phenylmethoxyquinolin-2-yl)ethenyl]phenyl] acetate
CID 5055101
[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate
CID 58387375
disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate
CID 58387374
3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 76862867
(E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one
CID 58387418
tert-butyl 4-[3-[[2-[(E)-4-(3-acetyloxy-4-methoxyphenyl)-2-oxobut-3-enyl]phenyl]methoxy]phenyl]piperazine-1-carboxylate
CID 58387294
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 42232065
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[1-[(1-methylpyrazol-3-yl)methyl]indol-7-yl]but-3-en-2-one
CID 58387333

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate (CID 58387394) is [5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate is COc1ccc(/C=C/C(=O)Cc2cccc3cnn(Cc4ccccc4)c23)cc1OC(C)=O.
What is the InChIKey of [5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is JUMQTBNSSMUIEC-ACCUITESSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-19(30)33-26-15-20(12-14-25(26)32-2)11-13-24(31)16-22-9-6-10-23-17-28-29(27(22)23)18-21-7-4-3-5-8-21/h3-15,17H,16,18H2,1-2H3/b13-11+.
What are the key properties of [5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate?
[5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 440.50 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-4-(1-benzylindazol-7-yl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 58387394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).