N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C25H21N3O6 — CID 137093010

IUPACN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESC/C(=N\NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C25H21N3O6/c1-15(19-9-8-18(29)13-21(19)30)27-28-25(32)20(26-24(31)17-5-3-2-4-6-17)11-16-7-10-22-23(12-16)34-14-33-22/h2-13,29-30H,14H2,1H3,(H,26,31)(H,28,32)/b20-11-,27-15+
InChIKeyRYGOFFBQNGQWMM-YQYMYUQVSA-N
MW459.46 g/mol
LogP3.14
Rot. Bonds6

About N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 137093010) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID137093010
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC NameN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESC/C(=N\NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C25H21N3O6/c1-15(19-9-8-18(29)13-21(19)30)27-28-25(32)20(26-24(31)17-5-3-2-4-6-17)11-16-7-10-22-23(12-16)34-14-33-22/h2-13,29-30H,14H2,1H3,(H,26,31)(H,28,32)/b20-11-,27-15+
InChIKeyRYGOFFBQNGQWMM-YQYMYUQVSA-N
XLogP3.14
TPSA129.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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'}

Analyze N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide with MolForge

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Related Compounds

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135545688
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4006375
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-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135852265
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
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(2-phenylhydrazinyl)prop-1-en-2-yl]benzamide
CID 5466767
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913
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
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 137093010) is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is C/C(=N\NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RYGOFFBQNGQWMM-YQYMYUQVSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-15(19-9-8-18(29)13-21(19)30)27-28-25(32)20(26-24(31)17-5-3-2-4-6-17)11-16-7-10-22-23(12-16)34-14-33-22/h2-13,29-30H,14H2,1H3,(H,26,31)(H,28,32)/b20-11-,27-15+.
What are the key properties of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 459.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 137093010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).