3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate

C24H25F2NO5 — CID 59193242

IUPAC3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate
SMILESCC/C=C\CC(=O)OCCCNC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O
InChIInChI=1S/C24H25F2NO5/c1-3-4-5-7-23(29)31-13-6-12-27-24(30)20-14-17(8-11-22(20)32-16(2)28)19-10-9-18(25)15-21(19)26/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H,27,30)/b5-4-
InChIKeyZYTGTUSOWWWWOI-PLNGDYQASA-N
MW445.46 g/mol
LogP4.58
Rot. Bonds10

About 3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate

3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate (PubChem CID 59193242) has the molecular formula C24H25F2NO5 and a molecular weight of 445.46 g/mol. Its IUPAC name is 3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate.

Molecular Properties

Compound Name3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate
PubChem CID59193242
Molecular FormulaC24H25F2NO5
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate
SMILESCC/C=C\CC(=O)OCCCNC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O
InChIInChI=1S/C24H25F2NO5/c1-3-4-5-7-23(29)31-13-6-12-27-24(30)20-14-17(8-11-22(20)32-16(2)28)19-10-9-18(25)15-21(19)26/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H,27,30)/b5-4-
InChIKeyZYTGTUSOWWWWOI-PLNGDYQASA-N
XLogP4.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate
CID 59193318
3-[(2-docosa-4,7,10,13,16,19-hexaenoyloxy-5-fluorobenzoyl)amino]propyl docosa-4,7,10,13,16,19-hexaenoate
CID 72539708
[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate
CID 123921466
2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride
CID 90419150
ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate
CID 59487563
1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate
CID 59168437
[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate
CID 45268314
[2-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] acetate
CID 59487836
ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate
CID 59487670
ethyl 5-(2,4-difluorophenyl)-2-[(7Z,10Z,13Z,16Z,19Z,22Z)-2-(2-methylpropyl)-4-oxopentacosa-7,10,13,16,19,22-hexaenoyl]oxybenzoate
CID 153224398
2-[8-[2-carboxy-4-(2,4-difluorophenyl)phenoxy]octoxy]-5-(2,4-difluorophenyl)benzoic acid
CID 11763391

Frequently Asked Questions

What is the IUPAC name of 3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate?
The IUPAC name of 3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate (CID 59193242) is 3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate.
What is the SMILES notation for 3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate?
The canonical SMILES for 3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate is CC/C=C\CC(=O)OCCCNC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O.
What is the InChIKey of 3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate?
The InChIKey is ZYTGTUSOWWWWOI-PLNGDYQASA-N. The full InChI is InChI=1S/C24H25F2NO5/c1-3-4-5-7-23(29)31-13-6-12-27-24(30)20-14-17(8-11-22(20)32-16(2)28)19-10-9-18(25)15-21(19)26/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H,27,30)/b5-4-.
What are the key properties of 3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate?
3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate has a molecular weight of 445.46 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate is sourced from PubChem (CID 59193242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).