[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C28H20ClN3O5 — CID 126228371

IUPAC[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)Oc1ccccc1C=NNC(=O)c1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C28H20ClN3O5/c29-22-13-10-19(11-14-22)12-15-26(33)37-24-8-2-1-5-21(24)18-30-32-27(34)20-6-3-7-23(17-20)31-28(35)25-9-4-16-36-25/h1-18H,(H,31,35)(H,32,34)/b15-12+,30-18?
InChIKeyCAUKVJSUQUZUFH-CKFHYBGASA-N
MW513.94 g/mol
LogP5.57
Rot. Bonds8

About [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 126228371) has the molecular formula C28H20ClN3O5 and a molecular weight of 513.94 g/mol. Its IUPAC name is [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID126228371
Molecular FormulaC28H20ClN3O5
Molecular Weight513.94 g/mol
Exact Mass513.11
IUPAC Name[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)Oc1ccccc1C=NNC(=O)c1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C28H20ClN3O5/c29-22-13-10-19(11-14-22)12-15-26(33)37-24-8-2-1-5-21(24)18-30-32-27(34)20-6-3-7-23(17-20)31-28(35)25-9-4-16-36-25/h1-18H,(H,31,35)(H,32,34)/b15-12+,30-18?
InChIKeyCAUKVJSUQUZUFH-CKFHYBGASA-N
XLogP5.57
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.94
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126232415
[2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126232569
[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126231540
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126225417
N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]furan-2-carboxamide
CID 1333709
[2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126231520
[4-bromo-2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126232860
[4-[[[3-(1,3-benzodioxole-5-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126232270
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126226558
3-[(4-chlorobenzoyl)amino]-N-[(Z)-furan-2-ylmethylideneamino]benzamide
CID 5435136
3-[(4-chlorobenzoyl)amino]-N-(furan-2-ylmethylideneamino)benzamide
CID 1034838

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 126228371) is [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)cc1)Oc1ccccc1C=NNC(=O)c1cccc(NC(=O)c2ccco2)c1.
What is the InChIKey of [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is CAUKVJSUQUZUFH-CKFHYBGASA-N. The full InChI is InChI=1S/C28H20ClN3O5/c29-22-13-10-19(11-14-22)12-15-26(33)37-24-8-2-1-5-21(24)18-30-32-27(34)20-6-3-7-23(17-20)31-28(35)25-9-4-16-36-25/h1-18H,(H,31,35)(H,32,34)/b15-12+,30-18?.
What are the key properties of [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 513.94 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 126228371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).