(E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal

C21H19NO4 — CID 134941762

IUPAC(E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal
SMILESCOc1cc(OC)c2c(c1)N(Cc1ccccc1)C(=O)/C2=C\C=C\C=O
InChIInChI=1S/C21H19NO4/c1-25-16-12-18-20(19(13-16)26-2)17(10-6-7-11-23)21(24)22(18)14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3/b7-6+,17-10-
InChIKeyXPCLKCSPGBNFLZ-SVHBSCFYSA-N
MW349.39 g/mol
LogP3.39
Rot. Bonds6

About (E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal

(E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal (PubChem CID 134941762) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal.

Molecular Properties

Compound Name(E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal
PubChem CID134941762
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal
SMILESCOc1cc(OC)c2c(c1)N(Cc1ccccc1)C(=O)/C2=C\C=C\C=O
InChIInChI=1S/C21H19NO4/c1-25-16-12-18-20(19(13-16)26-2)17(10-6-7-11-23)21(24)22(18)14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3/b7-6+,17-10-
InChIKeyXPCLKCSPGBNFLZ-SVHBSCFYSA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
1-benzyl-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4126737
(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid
CID 58101368
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
(3Z)-1-benzyl-3-[(E)-3-phenylprop-2-enylidene]indol-2-one
CID 122182254
(4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione
CID 6086471
1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6804288
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2457319
1-benzyl-4,6-dimethoxy-1'-(trifluoromethylsulfonyl)spiro[indole-3,4'-pyridine]-2-one
CID 102473525
(5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1345490
5-(1-benzyl-2-oxoindol-3-ylidene)-3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4277154
4,6-dimethoxy-1-(2-oxopropyl)indole-2,3-dione
CID 12581011

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal?
The IUPAC name of (E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal (CID 134941762) is (E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal.
What is the SMILES notation for (E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal?
The canonical SMILES for (E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal is COc1cc(OC)c2c(c1)N(Cc1ccccc1)C(=O)/C2=C\C=C\C=O.
What is the InChIKey of (E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal?
The InChIKey is XPCLKCSPGBNFLZ-SVHBSCFYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-25-16-12-18-20(19(13-16)26-2)17(10-6-7-11-23)21(24)22(18)14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3/b7-6+,17-10-.
What are the key properties of (E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal?
(E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal has a molecular weight of 349.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-(1-benzyl-4,6-dimethoxy-2-oxoindol-3-ylidene)but-2-enal is sourced from PubChem (CID 134941762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).