[4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

C30H21BrClN3O4 — CID 126232860

IUPAC[4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1C=NNC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C30H21BrClN3O4/c31-23-14-15-27(39-28(36)16-13-20-7-2-1-3-8-20)22(17-23)19-33-35-29(37)21-9-6-10-24(18-21)34-30(38)25-11-4-5-12-26(25)32/h1-19H,(H,34,38)(H,35,37)/b16-13+,33-19?
InChIKeyQQJLAGBCFPPXDD-AOUCTADOSA-N
MW602.87 g/mol
LogP6.74
Rot. Bonds8

About [4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

[4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126232860) has the molecular formula C30H21BrClN3O4 and a molecular weight of 602.87 g/mol. Its IUPAC name is [4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID126232860
Molecular FormulaC30H21BrClN3O4
Molecular Weight602.87 g/mol
Exact Mass601.04
IUPAC Name[4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1C=NNC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C30H21BrClN3O4/c31-23-14-15-27(39-28(36)16-13-20-7-2-1-3-8-20)22(17-23)19-33-35-29(37)21-9-6-10-24(18-21)34-30(38)25-11-4-5-12-26(25)32/h1-19H,(H,34,38)(H,35,37)/b16-13+,33-19?
InChIKeyQQJLAGBCFPPXDD-AOUCTADOSA-N
XLogP6.74
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.87
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate
CID 126224166
[4-bromo-2-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4251218
[4-bromo-2-[(Z)-[[2-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126003608
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126232415
[4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6173927
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6073791
[2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126230746
[4-bromo-2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6074258
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
[4-bromo-2-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4232502
[2-methoxy-4-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126226023
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 126227897

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126232860) is [4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1C=NNC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of [4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is QQJLAGBCFPPXDD-AOUCTADOSA-N. The full InChI is InChI=1S/C30H21BrClN3O4/c31-23-14-15-27(39-28(36)16-13-20-7-2-1-3-8-20)22(17-23)19-33-35-29(37)21-9-6-10-24(18-21)34-30(38)25-11-4-5-12-26(25)32/h1-19H,(H,34,38)(H,35,37)/b16-13+,33-19?.
What are the key properties of [4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
[4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 602.87 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126232860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).