1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one

C28H28FN3O2 — CID 57115146

IUPAC1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccc(OCCCCCCCF)cc2)cc1)n1nnc2ccccc21
InChIInChI=1S/C28H28FN3O2/c29-20-6-2-1-3-7-21-34-25-17-15-24(16-18-25)23-13-10-22(11-14-23)12-19-28(33)32-27-9-5-4-8-26(27)30-31-32/h4-5,8-19H,1-3,6-7,20-21H2
InChIKeyUIWRRQJATXDYPO-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.75
Rot. Bonds11

About 1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one

1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one (PubChem CID 57115146) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one
PubChem CID57115146
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccc(OCCCCCCCF)cc2)cc1)n1nnc2ccccc21
InChIInChI=1S/C28H28FN3O2/c29-20-6-2-1-3-7-21-34-25-17-15-24(16-18-25)23-13-10-22(11-14-23)12-19-28(33)32-27-9-5-4-8-26(27)30-31-32/h4-5,8-19H,1-3,6-7,20-21H2
InChIKeyUIWRRQJATXDYPO-UHFFFAOYSA-N
XLogP6.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one (CID 57115146) is 1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(-c2ccc(OCCCCCCCF)cc2)cc1)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one?
The InChIKey is UIWRRQJATXDYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c29-20-6-2-1-3-7-21-34-25-17-15-24(16-18-25)23-13-10-22(11-14-23)12-19-28(33)32-27-9-5-4-8-26(27)30-31-32/h4-5,8-19H,1-3,6-7,20-21H2.
What are the key properties of 1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one?
1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one has a molecular weight of 457.55 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 57115146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).