[4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C23H17BrClN3O5 — CID 3846996

IUPAC[4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cccc(NC(=O)C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H17BrClN3O5/c1-32-19-4-2-3-18(12-19)27-21(29)22(30)28-26-13-15-11-16(24)7-10-20(15)33-23(31)14-5-8-17(25)9-6-14/h2-13H,1H3,(H,27,29)(H,28,30)
InChIKeyTUCUFZHCFVAKFR-UHFFFAOYSA-N
MW530.76 g/mol
LogP4.42
Rot. Bonds6

About [4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 3846996) has the molecular formula C23H17BrClN3O5 and a molecular weight of 530.76 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID3846996
Molecular FormulaC23H17BrClN3O5
Molecular Weight530.76 g/mol
Exact Mass529.00
IUPAC Name[4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cccc(NC(=O)C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H17BrClN3O5/c1-32-19-4-2-3-18(12-19)27-21(29)22(30)28-26-13-15-11-16(24)7-10-20(15)33-23(31)14-5-8-17(25)9-6-14/h2-13H,1H3,(H,27,29)(H,28,30)
InChIKeyTUCUFZHCFVAKFR-UHFFFAOYSA-N
XLogP4.42
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.76
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_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-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060127
[4-bromo-2-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3693192
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252
[4-bromo-2-[(E)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 45055255
[4-bromo-2-[[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4550822
[4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126223907
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126228383
[4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126226187
[2-[(E)-[[2-(3,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 19658427
methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240884

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 3846996) is [4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is COc1cccc(NC(=O)C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is TUCUFZHCFVAKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN3O5/c1-32-19-4-2-3-18(12-19)27-21(29)22(30)28-26-13-15-11-16(24)7-10-20(15)33-23(31)14-5-8-17(25)9-6-14/h2-13H,1H3,(H,27,29)(H,28,30).
What are the key properties of [4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 530.76 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 3846996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).