(Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal

C24H18O4 — CID 141321573

IUPAC(Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal
SMILESC/C(=C(/C=O)c1ccccc1)c1cc2c(cc1C(=O)c1ccccc1)OCO2
InChIInChI=1S/C24H18O4/c1-16(21(14-25)17-8-4-2-5-9-17)19-12-22-23(28-15-27-22)13-20(19)24(26)18-10-6-3-7-11-18/h2-14H,15H2,1H3/b21-16+
InChIKeyLGNZXVZTWBKFBW-LTGZKZEYSA-N
MW370.40 g/mol
LogP4.78
Rot. Bonds5

About (Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal

(Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal (PubChem CID 141321573) has the molecular formula C24H18O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is (Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal.

Molecular Properties

Compound Name(Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal
PubChem CID141321573
Molecular FormulaC24H18O4
Molecular Weight370.40 g/mol
Exact Mass370.12
IUPAC Name(Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal
SMILESC/C(=C(/C=O)c1ccccc1)c1cc2c(cc1C(=O)c1ccccc1)OCO2
InChIInChI=1S/C24H18O4/c1-16(21(14-25)17-8-4-2-5-9-17)19-12-22-23(28-15-27-22)13-20(19)24(26)18-10-6-3-7-11-18/h2-14H,15H2,1H3/b21-16+
InChIKeyLGNZXVZTWBKFBW-LTGZKZEYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.78
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
CID 159306695
(6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone
CID 102171188
2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid
CID 22679082
(3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone
CID 116917269
phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone
CID 174985373
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-benzamidobenzamide
CID 36753669
N-acetyl-N-(2-benzoylphenyl)acetamide
CID 23206661
1-(3,4-dibenzoylphenyl)ethanone
CID 122398532
3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one
CID 896427
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 2834223
[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone
CID 162666599

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal?
The IUPAC name of (Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal (CID 141321573) is (Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal.
What is the SMILES notation for (Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal?
The canonical SMILES for (Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal is C/C(=C(/C=O)c1ccccc1)c1cc2c(cc1C(=O)c1ccccc1)OCO2.
What is the InChIKey of (Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal?
The InChIKey is LGNZXVZTWBKFBW-LTGZKZEYSA-N. The full InChI is InChI=1S/C24H18O4/c1-16(21(14-25)17-8-4-2-5-9-17)19-12-22-23(28-15-27-22)13-20(19)24(26)18-10-6-3-7-11-18/h2-14H,15H2,1H3/b21-16+.
What are the key properties of (Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal?
(Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal has a molecular weight of 370.40 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal is sourced from PubChem (CID 141321573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).