3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid

C24H24F2N4O3 — CID 67602329

IUPAC3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid
SMILESNN/C=N/c1cccc(C(=O)NCc2cccc(C3(F)C=C(F)C=C(CCC(=O)O)C3)c2)c1
InChIInChI=1S/C24H24F2N4O3/c25-20-10-16(7-8-22(31)32)12-24(26,13-20)19-5-1-3-17(9-19)14-28-23(33)18-4-2-6-21(11-18)29-15-30-27/h1-6,9-11,13,15H,7-8,12,14,27H2,(H,28,33)(H,29,30)(H,31,32)
InChIKeyNQAJZZIGLPEQSP-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.95
Rot. Bonds9

About 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid

3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid (PubChem CID 67602329) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid
PubChem CID67602329
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid
SMILESNN/C=N/c1cccc(C(=O)NCc2cccc(C3(F)C=C(F)C=C(CCC(=O)O)C3)c2)c1
InChIInChI=1S/C24H24F2N4O3/c25-20-10-16(7-8-22(31)32)12-24(26,13-20)19-5-1-3-17(9-19)14-28-23(33)18-4-2-6-21(11-18)29-15-30-27/h1-6,9-11,13,15H,7-8,12,14,27H2,(H,28,33)(H,29,30)(H,31,32)
InChIKeyNQAJZZIGLPEQSP-UHFFFAOYSA-N
XLogP3.95
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid (CID 67602329) is 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid is NN/C=N/c1cccc(C(=O)NCc2cccc(C3(F)C=C(F)C=C(CCC(=O)O)C3)c2)c1.
What is the InChIKey of 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid?
The InChIKey is NQAJZZIGLPEQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c25-20-10-16(7-8-22(31)32)12-24(26,13-20)19-5-1-3-17(9-19)14-28-23(33)18-4-2-6-21(11-18)29-15-30-27/h1-6,9-11,13,15H,7-8,12,14,27H2,(H,28,33)(H,29,30)(H,31,32).
What are the key properties of 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid?
3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid has a molecular weight of 454.48 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid is sourced from PubChem (CID 67602329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).