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

C28H29Cl2F2NO4S — CID 90196448

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

[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 3-amino-4-methylsulfanylbenzoate (PubChem CID 90196448) has the molecular formula C28H29Cl2F2NO4S and a molecular weight of 584.51 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] 3-amino-4-methylsulfanylbenzoate.

Molecular Properties

• Compound Name: [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 3-amino-4-methylsulfanylbenzoate
• PubChem CID: 90196448
• Molecular Formula: C28H29Cl2F2NO4S
• Molecular Weight: 584.51 g/mol
• Exact Mass: 583.12
• IUPAC Name: [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 3-amino-4-methylsulfanylbenzoate
• SMILES: C=C/C(Cl)=C(C[C@H](OC(=O)c1ccc(SC)c(N)c1)c1ccc(OC(F)F)c(OCC2CC2)c1)\C(Cl)=C/C
• InChI: InChI=1S/C28H29Cl2F2NO4S/c1-4-20(29)19(21(30)5-2)14-24(36-27(34)18-9-11-26(38-3)22(33)12-18)17-8-10-23(37-28(31)32)25(13-17)35-15-16-6-7-16/h4-5,8-13,16,24,28H,1,6-7,14-15,33H2,2-3H3/b20-19+,21-5+/t24-/m0/s1
• InChIKey: YOJBFMLDQJKHSG-GODGCAMOSA-N
• XLogP: 8.49
• TPSA: 70.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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] 3-amino-4-methylsulfanylbenzoate?

The IUPAC name of [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 3-amino-4-methylsulfanylbenzoate (CID 90196448) is [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 3-amino-4-methylsulfanylbenzoate.

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] 3-amino-4-methylsulfanylbenzoate?

The canonical SMILES for [(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 3-amino-4-methylsulfanylbenzoate is C=C/C(Cl)=C(C[C@H](OC(=O)c1ccc(SC)c(N)c1)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] 3-amino-4-methylsulfanylbenzoate?

The InChIKey is YOJBFMLDQJKHSG-GODGCAMOSA-N. The full InChI is InChI=1S/C28H29Cl2F2NO4S/c1-4-20(29)19(21(30)5-2)14-24(36-27(34)18-9-11-26(38-3)22(33)12-18)17-8-10-23(37-28(31)32)25(13-17)35-15-16-6-7-16/h4-5,8-13,16,24,28H,1,6-7,14-15,33H2,2-3H3/b20-19+,21-5+/t24-/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] 3-amino-4-methylsulfanylbenzoate?

[(1S,3E)-4-chloro-3-[(E)-1-chloroprop-1-enyl]-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]hexa-3,5-dienyl] 3-amino-4-methylsulfanylbenzoate has a molecular weight of 584.51 g/mol, XLogP of 8.49, 13 rotatable bonds, 1 hydrogen bond donors, and 6 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] 3-amino-4-methylsulfanylbenzoate is sourced from PubChem (CID 90196448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).