(3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one

C21H19NO — CID 57337077

IUPAC(3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one
SMILESC#Cc1ccc(/C=C2/c3ccccc3C(=O)N2CCCC)cc1
InChIInChI=1S/C21H19NO/c1-3-5-14-22-20(15-17-12-10-16(4-2)11-13-17)18-8-6-7-9-19(18)21(22)23/h2,6-13,15H,3,5,14H2,1H3/b20-15-
InChIKeyBFYGHGCAMOFQPO-HKWRFOASSA-N
MW301.39 g/mol
LogP4.42
Rot. Bonds4

About (3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one

(3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one (PubChem CID 57337077) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is (3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one.

Molecular Properties

Compound Name(3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one
PubChem CID57337077
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name(3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one
SMILESC#Cc1ccc(/C=C2/c3ccccc3C(=O)N2CCCC)cc1
InChIInChI=1S/C21H19NO/c1-3-5-14-22-20(15-17-12-10-16(4-2)11-13-17)18-8-6-7-9-19(18)21(22)23/h2,6-13,15H,3,5,14H2,1H3/b20-15-
InChIKeyBFYGHGCAMOFQPO-HKWRFOASSA-N
XLogP4.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-ethynylphenoxy)propyl]isoindole-1,3-dione
CID 155919875
(3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one
CID 177425418
(3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione
CID 57338347
(3E)-2-heptyl-3-(2-phenylethylidene)isoindol-1-one
CID 10568669
ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate
CID 110188971
hydron;2-propylisoindole-1,3-dione
CID 174827386
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
5-benzylidene-1-butyl-4-methylpyrrol-2-one
CID 155934046
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
CID 19834288
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
2-hept-6-ynylisoindole-1,3-dione
CID 154098229

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one?
The IUPAC name of (3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one (CID 57337077) is (3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one.
What is the SMILES notation for (3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one?
The canonical SMILES for (3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one is C#Cc1ccc(/C=C2/c3ccccc3C(=O)N2CCCC)cc1.
What is the InChIKey of (3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one?
The InChIKey is BFYGHGCAMOFQPO-HKWRFOASSA-N. The full InChI is InChI=1S/C21H19NO/c1-3-5-14-22-20(15-17-12-10-16(4-2)11-13-17)18-8-6-7-9-19(18)21(22)23/h2,6-13,15H,3,5,14H2,1H3/b20-15-.
What are the key properties of (3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one?
(3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one has a molecular weight of 301.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one is sourced from PubChem (CID 57337077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).