2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C19H17N3O7 — CID 46495144

IUPAC2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O7/c23-17(9-20-19(26)12-5-6-15-16(7-12)29-11-28-15)22-21-8-13-3-1-2-4-14(13)27-10-18(24)25/h1-8H,9-11H2,(H,20,26)(H,22,23)(H,24,25)/b21-8+
InChIKeyNMMKNMCOARSOJV-ODCIPOBUSA-N
MW399.36 g/mol
LogP0.76
Rot. Bonds8

About 2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 46495144) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is 2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID46495144
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Name2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O7/c23-17(9-20-19(26)12-5-6-15-16(7-12)29-11-28-15)22-21-8-13-3-1-2-4-14(13)27-10-18(24)25/h1-8H,9-11H2,(H,20,26)(H,22,23)(H,24,25)/b21-8+
InChIKeyNMMKNMCOARSOJV-ODCIPOBUSA-N
XLogP0.76
TPSA135.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4528391
N-[2-[2-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3375336
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5347088
N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3678693
4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate
CID 4178970
N-[2-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4589331
ethyl 2-[4-[(Z)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 6080791
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 2245291
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4096531
2-[2-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 684020
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 46495144) is 2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is NMMKNMCOARSOJV-ODCIPOBUSA-N. The full InChI is InChI=1S/C19H17N3O7/c23-17(9-20-19(26)12-5-6-15-16(7-12)29-11-28-15)22-21-8-13-3-1-2-4-14(13)27-10-18(24)25/h1-8H,9-11H2,(H,20,26)(H,22,23)(H,24,25)/b21-8+.
What are the key properties of 2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 399.36 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 46495144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).