2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid

C26H21N3O7 — CID 5347088

IUPAC2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N/NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C26H21N3O7/c30-24(31)15-34-21-9-5-4-8-19(21)14-27-29-26(33)20(28-25(32)18-6-2-1-3-7-18)12-17-10-11-22-23(13-17)36-16-35-22/h1-14H,15-16H2,(H,28,32)(H,29,33)(H,30,31)/b20-12+,27-14+
InChIKeyIEKLYFOFECVSGJ-MNXJUHOTSA-N
MW487.47 g/mol
LogP2.80
Rot. Bonds9

About 2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 5347088) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is 2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID5347088
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Name2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N/NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C26H21N3O7/c30-24(31)15-34-21-9-5-4-8-19(21)14-27-29-26(33)20(28-25(32)18-6-2-1-3-7-18)12-17-10-11-22-23(13-17)36-16-35-22/h1-14H,15-16H2,(H,28,32)(H,29,33)(H,30,31)/b20-12+,27-14+
InChIKeyIEKLYFOFECVSGJ-MNXJUHOTSA-N
XLogP2.80
TPSA135.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3886737
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 43926686
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(2-bromo-5-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 26953187
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2867392
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide
CID 51713584
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 43926689
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135648579
[2-[[[2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3861099
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606
2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 46495144
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 171981317
N-[(E)-3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 9499561

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 5347088) is 2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1/C=N/NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1.
What is the InChIKey of 2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is IEKLYFOFECVSGJ-MNXJUHOTSA-N. The full InChI is InChI=1S/C26H21N3O7/c30-24(31)15-34-21-9-5-4-8-19(21)14-27-29-26(33)20(28-25(32)18-6-2-1-3-7-18)12-17-10-11-22-23(13-17)36-16-35-22/h1-14H,15-16H2,(H,28,32)(H,29,33)(H,30,31)/b20-12+,27-14+.
What are the key properties of 2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 487.47 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 5347088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).