N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide

C31H25N3O5 — CID 51713584

IUPACN-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide
SMILESO=C(N/N=C\c1cccc(OCc2ccccc2)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C31H25N3O5/c35-30(25-11-5-2-6-12-25)33-27(17-23-14-15-28-29(18-23)39-21-38-28)31(36)34-32-19-24-10-7-13-26(16-24)37-20-22-8-3-1-4-9-22/h1-19H,20-21H2,(H,33,35)(H,34,36)/b27-17+,32-19-
InChIKeyMYEGOTFKRJVTHS-NRJGIUGHSA-N
MW519.56 g/mol
LogP4.92
Rot. Bonds9

About N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide

N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide (PubChem CID 51713584) has the molecular formula C31H25N3O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide
PubChem CID51713584
Molecular FormulaC31H25N3O5
Molecular Weight519.56 g/mol
Exact Mass519.18
IUPAC NameN-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide
SMILESO=C(N/N=C\c1cccc(OCc2ccccc2)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C31H25N3O5/c35-30(25-11-5-2-6-12-25)33-27(17-23-14-15-28-29(18-23)39-21-38-28)31(36)34-32-19-24-10-7-13-26(16-24)37-20-22-8-3-1-4-9-22/h1-19H,20-21H2,(H,33,35)(H,34,36)/b27-17+,32-19-
InChIKeyMYEGOTFKRJVTHS-NRJGIUGHSA-N
XLogP4.92
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[3-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 171980808
[3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6322264
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
2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5347088
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-(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-[(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
4-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 7030641
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129437597
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5337499
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129437596
[4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 98155756

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide is O=C(N/N=C\c1cccc(OCc2ccccc2)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide?
The InChIKey is MYEGOTFKRJVTHS-NRJGIUGHSA-N. The full InChI is InChI=1S/C31H25N3O5/c35-30(25-11-5-2-6-12-25)33-27(17-23-14-15-28-29(18-23)39-21-38-28)31(36)34-32-19-24-10-7-13-26(16-24)37-20-22-8-3-1-4-9-22/h1-19H,20-21H2,(H,33,35)(H,34,36)/b27-17+,32-19-.
What are the key properties of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide?
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide has a molecular weight of 519.56 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2Z)-2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 51713584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).