[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate

C22H25Cl2F2NO4 — CID 89469481

About [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate

[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate (PubChem CID 89469481) has the molecular formula C22H25Cl2F2NO4 and a molecular weight of 476.35 g/mol. Its IUPAC name is [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate.

Molecular Properties

• Compound Name: [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate
• PubChem CID: 89469481
• Molecular Formula: C22H25Cl2F2NO4
• Molecular Weight: 476.35 g/mol
• Exact Mass: 475.11
• IUPAC Name: [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate
• SMILES: C=C/C(Cl)=C(C[C@H](OC(=O)CN)c1ccc(OC(F)F)c(OCC2CC2)c1)\C(Cl)=C/C
• InChI: InChI=1S/C22H25Cl2F2NO4/c1-3-16(23)15(17(24)4-2)10-19(30-21(28)11-27)14-7-8-18(31-22(25)26)20(9-14)29-12-13-5-6-13/h3-4,7-9,13,19,22H,1,5-6,10-12,27H2,2H3/b16-15+,17-4+/t19-/m0/s1
• InChIKey: DHBLQPBLTHNDEJ-RYSQBHNDSA-N
• XLogP: 5.83
• TPSA: 70.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.35
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate?

The IUPAC name of [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate (CID 89469481) is [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate.

What is the SMILES notation for [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate?

The canonical SMILES for [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate is C=C/C(Cl)=C(C[C@H](OC(=O)CN)c1ccc(OC(F)F)c(OCC2CC2)c1)\C(Cl)=C/C.

What is the InChIKey of [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate?

The InChIKey is DHBLQPBLTHNDEJ-RYSQBHNDSA-N. The full InChI is InChI=1S/C22H25Cl2F2NO4/c1-3-16(23)15(17(24)4-2)10-19(30-21(28)11-27)14-7-8-18(31-22(25)26)20(9-14)29-12-13-5-6-13/h3-4,7-9,13,19,22H,1,5-6,10-12,27H2,2H3/b16-15+,17-4+/t19-/m0/s1.

What are the key properties of [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate?

[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate has a molecular weight of 476.35 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 2-aminoacetate is sourced from PubChem (CID 89469481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).