(2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide

C22H22F4N4O4Se2 — CID 142589376

IUPAC(2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCC[Se][Se]CCNC(=O)/C(Cc1ccc(F)c(F)c1)=N/O)/C(Cc1ccc(F)c(F)c1)=N/O
InChIInChI=1S/C22H22F4N4O4Se2/c23-15-3-1-13(9-17(15)25)11-19(29-33)21(31)27-5-7-35-36-8-6-28-22(32)20(30-34)12-14-2-4-16(24)18(26)10-14/h1-4,9-10,33-34H,5-8,11-12H2,(H,27,31)(H,28,32)/b29-19+,30-20+
InChIKeyXPYTVDYOCVCMAL-CZYCKNNWSA-N
MW640.35 g/mol
LogP2.08
Rot. Bonds13

About (2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide

(2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 142589376) has the molecular formula C22H22F4N4O4Se2 and a molecular weight of 640.35 g/mol. Its IUPAC name is (2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID142589376
Molecular FormulaC22H22F4N4O4Se2
Molecular Weight640.35 g/mol
Exact Mass641.99
IUPAC Name(2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCC[Se][Se]CCNC(=O)/C(Cc1ccc(F)c(F)c1)=N/O)/C(Cc1ccc(F)c(F)c1)=N/O
InChIInChI=1S/C22H22F4N4O4Se2/c23-15-3-1-13(9-17(15)25)11-19(29-33)21(31)27-5-7-35-36-8-6-28-22(32)20(30-34)12-14-2-4-16(24)18(26)10-14/h1-4,9-10,33-34H,5-8,11-12H2,(H,27,31)(H,28,32)/b29-19+,30-20+
InChIKeyXPYTVDYOCVCMAL-CZYCKNNWSA-N
XLogP2.08
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.35
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(hydroxyimino)-2-phenyl-N-(2-phenylethyl)ethanamide
CID 6401233
(2E)-3-(4-tert-butylphenyl)-N-[2-[2-[[(2E)-3-(4-tert-butylphenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
CID 142589363
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldiselanyl]ethyl]-3-phenylpropanamide
CID 142589380
(2E)-3-(4-chlorophenyl)-N-[2-[2-[[(2E)-3-(4-chlorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
CID 142589381
(2E)-3-(4-fluorophenyl)-N-[2-[2-[[(2E)-3-(4-fluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
CID 142589383
(2E)-3-(4-bromophenyl)-N-[2-[2-[[(2E)-3-(4-bromophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide
CID 142589385
2-hydroxyimino-3-phenyl-N-(1-phenylethyl)propanamide
CID 6835511
(2E)-3-(4-fluorophenyl)-2-hydroxyimino-N-(2-sulfanylethyl)propanamide
CID 57326807
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]ethyldisulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 155537700
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(4-methylphenyl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(4-methylphenyl)propanamide
CID 155548945
6-[[(E)-2-(4-fluorophenyl)-3-(2,4,6-trifluorophenyl)prop-2-enoyl]amino]-N-hydroxyhexanamide
CID 59475050
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
CID 10917737

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide (CID 142589376) is (2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide is O=C(NCC[Se][Se]CCNC(=O)/C(Cc1ccc(F)c(F)c1)=N/O)/C(Cc1ccc(F)c(F)c1)=N/O.
What is the InChIKey of (2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is XPYTVDYOCVCMAL-CZYCKNNWSA-N. The full InChI is InChI=1S/C22H22F4N4O4Se2/c23-15-3-1-13(9-17(15)25)11-19(29-33)21(31)27-5-7-35-36-8-6-28-22(32)20(30-34)12-14-2-4-16(24)18(26)10-14/h1-4,9-10,33-34H,5-8,11-12H2,(H,27,31)(H,28,32)/b29-19+,30-20+.
What are the key properties of (2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide?
(2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 640.35 g/mol, XLogP of 2.08, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3,4-difluorophenyl)-N-[2-[2-[[(2E)-3-(3,4-difluorophenyl)-2-hydroxyiminopropanoyl]amino]ethyldiselanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 142589376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).