N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C25H21Br2N3O6 — CID 3585836

IUPACN-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C=NNC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C25H21Br2N3O6/c1-33-22-9-16(8-19(27)24(22)34-13-15-2-5-18(26)6-3-15)11-29-30-23(31)12-28-25(32)17-4-7-20-21(10-17)36-14-35-20/h2-11H,12-14H2,1H3,(H,28,32)(H,30,31)
InChIKeyDOELJWMJBIJGHW-UHFFFAOYSA-N
MW619.27 g/mol
LogP4.41
Rot. Bonds9

About N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3585836) has the molecular formula C25H21Br2N3O6 and a molecular weight of 619.27 g/mol. Its IUPAC name is N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3585836
Molecular FormulaC25H21Br2N3O6
Molecular Weight619.27 g/mol
Exact Mass616.98
IUPAC NameN-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C=NNC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C25H21Br2N3O6/c1-33-22-9-16(8-19(27)24(22)34-13-15-2-5-18(26)6-3-15)11-29-30-23(31)12-28-25(32)17-4-7-20-21(10-17)36-14-35-20/h2-11H,12-14H2,1H3,(H,28,32)(H,30,31)
InChIKeyDOELJWMJBIJGHW-UHFFFAOYSA-N
XLogP4.41
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.27
LogP ≤ 54.41
H-Bond Donors ≤ 52
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-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4017798
N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 4995669
N-[2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3976369
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
CID 126168423
N-[2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4528391
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetate
CID 4314952
2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4076916
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 94839824
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 2245291
N-[2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3946161
[2,4-dibromo-6-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6078387
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126368738

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 3585836) is N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is COc1cc(C=NNC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DOELJWMJBIJGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Br2N3O6/c1-33-22-9-16(8-19(27)24(22)34-13-15-2-5-18(26)6-3-15)11-29-30-23(31)12-28-25(32)17-4-7-20-21(10-17)36-14-35-20/h2-11H,12-14H2,1H3,(H,28,32)(H,30,31).
What are the key properties of N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 619.27 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3585836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).