[2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C33H28N4O6 — CID 3861099

IUPAC[2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccccc2OC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C33H28N4O6/c1-37(2)26-15-12-22(13-16-26)18-27(35-31(38)23-8-4-3-5-9-23)32(39)36-34-20-25-10-6-7-11-28(25)43-33(40)24-14-17-29-30(19-24)42-21-41-29/h3-20H,21H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyAYYUNNHWOMMEAU-UHFFFAOYSA-N
MW576.61 g/mol
LogP4.62
Rot. Bonds9

About [2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 3861099) has the molecular formula C33H28N4O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is [2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID3861099
Molecular FormulaC33H28N4O6
Molecular Weight576.61 g/mol
Exact Mass576.20
IUPAC Name[2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccccc2OC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C33H28N4O6/c1-37(2)26-15-12-22(13-16-26)18-27(35-31(38)23-8-4-3-5-9-23)32(39)36-34-20-25-10-6-7-11-28(25)43-33(40)24-14-17-29-30(19-24)42-21-41-29/h3-20H,21H2,1-2H3,(H,35,38)(H,36,39)
InChIKeyAYYUNNHWOMMEAU-UHFFFAOYSA-N
XLogP4.62
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6295805
N-[3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4566603
2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5347088
[4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 98155756
[4-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate
CID 5204405
N-[1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135684223
N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 9499561
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5099487
[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 43907119
[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6896250
[3-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 171980808
[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3647366

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 3861099) is [2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccccc2OC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is AYYUNNHWOMMEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O6/c1-37(2)26-15-12-22(13-16-26)18-27(35-31(38)23-8-4-3-5-9-23)32(39)36-34-20-25-10-6-7-11-28(25)43-33(40)24-14-17-29-30(19-24)42-21-41-29/h3-20H,21H2,1-2H3,(H,35,38)(H,36,39).
What are the key properties of [2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 576.61 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 3861099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).