3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate

C30H29F2N3O6 — CID 89400860

About 3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate

3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate (PubChem CID 89400860) has the molecular formula C30H29F2N3O6 and a molecular weight of 565.57 g/mol. Its IUPAC name is 3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
• PubChem CID: 89400860
• Molecular Formula: C30H29F2N3O6
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.20
• IUPAC Name: 3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
• SMILES: N#CCCCOc1ccc(C(F)(F)Oc2ccc(/C=C/C(=O)OCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1
• InChI: InChI=1S/C30H29F2N3O6/c31-30(32,23-7-11-26(12-8-23)38-15-2-1-14-33)41-27-9-4-21(5-10-27)6-13-28(36)39-16-3-17-40-29(37)22-18-24(34)20-25(35)19-22/h4-13,18-20H,1-3,15-17,34-35H2/b13-6+
• InChIKey: AHCPLBFZRJEXAA-AWNIVKPZSA-N
• XLogP: 5.47
• TPSA: 146.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate?

The IUPAC name of 3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate (CID 89400860) is 3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate.

What is the SMILES notation for 3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate?

The canonical SMILES for 3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate is N#CCCCOc1ccc(C(F)(F)Oc2ccc(/C=C/C(=O)OCCCOC(=O)c3cc(N)cc(N)c3)cc2)cc1.

What is the InChIKey of 3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate?

The InChIKey is AHCPLBFZRJEXAA-AWNIVKPZSA-N. The full InChI is InChI=1S/C30H29F2N3O6/c31-30(32,23-7-11-26(12-8-23)38-15-2-1-14-33)41-27-9-4-21(5-10-27)6-13-28(36)39-16-3-17-40-29(37)22-18-24(34)20-25(35)19-22/h4-13,18-20H,1-3,15-17,34-35H2/b13-6+.

What are the key properties of 3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate?

3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate has a molecular weight of 565.57 g/mol, XLogP of 5.47, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate is sourced from PubChem (CID 89400860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).