4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide

C26H29F2N3O3 — CID 88588391

IUPAC4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide
SMILESC=C/C=C(\C=C(\C)N)C(/CC(c1ccc(C(=O)NC[C@@H](C)O)cc1)c1ccc(F)cc1F)=N/O
InChIInChI=1S/C26H29F2N3O3/c1-4-5-20(12-16(2)29)25(31-34)14-23(22-11-10-21(27)13-24(22)28)18-6-8-19(9-7-18)26(33)30-15-17(3)32/h4-13,17,23,32,34H,1,14-15,29H2,2-3H3,(H,30,33)/b16-12-,20-5+,31-25+/t17-,23?/m1/s1
InChIKeyXKMUTLHSNBYFKT-AZZGAQNFSA-N
MW469.53 g/mol
LogP4.40
Rot. Bonds10

About 4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide

4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide (PubChem CID 88588391) has the molecular formula C26H29F2N3O3 and a molecular weight of 469.53 g/mol. Its IUPAC name is 4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide
PubChem CID88588391
Molecular FormulaC26H29F2N3O3
Molecular Weight469.53 g/mol
Exact Mass469.22
IUPAC Name4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide
SMILESC=C/C=C(\C=C(\C)N)C(/CC(c1ccc(C(=O)NC[C@@H](C)O)cc1)c1ccc(F)cc1F)=N/O
InChIInChI=1S/C26H29F2N3O3/c1-4-5-20(12-16(2)29)25(31-34)14-23(22-11-10-21(27)13-24(22)28)18-6-8-19(9-7-18)26(33)30-15-17(3)32/h4-13,17,23,32,34H,1,14-15,29H2,2-3H3,(H,30,33)/b16-12-,20-5+,31-25+/t17-,23?/m1/s1
InChIKeyXKMUTLHSNBYFKT-AZZGAQNFSA-N
XLogP4.40
TPSA107.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide?
The IUPAC name of 4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide (CID 88588391) is 4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide.
What is the SMILES notation for 4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide?
The canonical SMILES for 4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide is C=C/C=C(\C=C(\C)N)C(/CC(c1ccc(C(=O)NC[C@@H](C)O)cc1)c1ccc(F)cc1F)=N/O.
What is the InChIKey of 4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide?
The InChIKey is XKMUTLHSNBYFKT-AZZGAQNFSA-N. The full InChI is InChI=1S/C26H29F2N3O3/c1-4-5-20(12-16(2)29)25(31-34)14-23(22-11-10-21(27)13-24(22)28)18-6-8-19(9-7-18)26(33)30-15-17(3)32/h4-13,17,23,32,34H,1,14-15,29H2,2-3H3,(H,30,33)/b16-12-,20-5+,31-25+/t17-,23?/m1/s1.
What are the key properties of 4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide?
4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide has a molecular weight of 469.53 g/mol, XLogP of 4.40, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 88588391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).