(E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide

C31H27N3O5 — CID 15981897

IUPAC(E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=CN(c1cccc(Oc2ccccc2)c1)C(C(=O)NCc1ccccc1)c1cccc(/C=C/C(=O)NO)c1
InChIInChI=1S/C31H27N3O5/c35-22-34(26-13-8-16-28(20-26)39-27-14-5-2-6-15-27)30(31(37)32-21-24-9-3-1-4-10-24)25-12-7-11-23(19-25)17-18-29(36)33-38/h1-20,22,30,38H,21H2,(H,32,37)(H,33,36)/b18-17+
InChIKeyZKHKZOWGTVTIKC-ISLYRVAYSA-N
MW521.57 g/mol
LogP5.02
Rot. Bonds11

About (E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 15981897) has the molecular formula C31H27N3O5 and a molecular weight of 521.57 g/mol. Its IUPAC name is (E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID15981897
Molecular FormulaC31H27N3O5
Molecular Weight521.57 g/mol
Exact Mass521.20
IUPAC Name(E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=CN(c1cccc(Oc2ccccc2)c1)C(C(=O)NCc1ccccc1)c1cccc(/C=C/C(=O)NO)c1
InChIInChI=1S/C31H27N3O5/c35-22-34(26-13-8-16-28(20-26)39-27-14-5-2-6-15-27)30(31(37)32-21-24-9-3-1-4-10-24)25-12-7-11-23(19-25)17-18-29(36)33-38/h1-20,22,30,38H,21H2,(H,32,37)(H,33,36)/b18-17+
InChIKeyZKHKZOWGTVTIKC-ISLYRVAYSA-N
XLogP5.02
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide (CID 15981897) is (E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide is O=CN(c1cccc(Oc2ccccc2)c1)C(C(=O)NCc1ccccc1)c1cccc(/C=C/C(=O)NO)c1.
What is the InChIKey of (E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is ZKHKZOWGTVTIKC-ISLYRVAYSA-N. The full InChI is InChI=1S/C31H27N3O5/c35-22-34(26-13-8-16-28(20-26)39-27-14-5-2-6-15-27)30(31(37)32-21-24-9-3-1-4-10-24)25-12-7-11-23(19-25)17-18-29(36)33-38/h1-20,22,30,38H,21H2,(H,32,37)(H,33,36)/b18-17+.
What are the key properties of (E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 521.57 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(benzylamino)-1-(N-formyl-3-phenoxyanilino)-2-oxoethyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 15981897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).