[4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate

C24H20BrN3O6 — CID 3750127

IUPAC[4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
SMILESCOc1cccc(C(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)C=Cc2ccco2)c1
InChIInChI=1S/C24H20BrN3O6/c1-32-20-5-2-4-16(13-20)24(31)26-15-22(29)28-27-14-17-12-18(25)7-9-21(17)34-23(30)10-8-19-6-3-11-33-19/h2-14H,15H2,1H3,(H,26,31)(H,28,29)
InChIKeyNSYKKIKUNPMQFT-UHFFFAOYSA-N
MW526.34 g/mol
LogP3.55
Rot. Bonds9

About [4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate

[4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate (PubChem CID 3750127) has the molecular formula C24H20BrN3O6 and a molecular weight of 526.34 g/mol. Its IUPAC name is [4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
PubChem CID3750127
Molecular FormulaC24H20BrN3O6
Molecular Weight526.34 g/mol
Exact Mass525.05
IUPAC Name[4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
SMILESCOc1cccc(C(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)C=Cc2ccco2)c1
InChIInChI=1S/C24H20BrN3O6/c1-32-20-5-2-4-16(13-20)24(31)26-15-22(29)28-27-14-17-12-18(25)7-9-21(17)34-23(30)10-8-19-6-3-11-33-19/h2-14H,15H2,1H3,(H,26,31)(H,28,29)
InChIKeyNSYKKIKUNPMQFT-UHFFFAOYSA-N
XLogP3.55
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[[[2-[[2-(4-methoxyphenyl)acetyl]amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 4264776
[4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 3728518
[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3874533
[4-bromo-2-[[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 4979216
[4-bromo-2-[(E)-[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 41290558
[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3727166
[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
CID 6321739
3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51061124
N-[2-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]pyridine-3-carboxamide
CID 6880817
N-[2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 7719992
[4-bromo-2-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6012869
[4-bromo-2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6074258

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate (CID 3750127) is [4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate is COc1cccc(C(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)C=Cc2ccco2)c1.
What is the InChIKey of [4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?
The InChIKey is NSYKKIKUNPMQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O6/c1-32-20-5-2-4-16(13-20)24(31)26-15-22(29)28-27-14-17-12-18(25)7-9-21(17)34-23(30)10-8-19-6-3-11-33-19/h2-14H,15H2,1H3,(H,26,31)(H,28,29).
What are the key properties of [4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?
[4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate has a molecular weight of 526.34 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-[(3-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 3750127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).