1-(benzotriazol-1-yl)-3-[4-[4-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one

C27H26FN3O2 — CID 57072293

IUPAC1-(benzotriazol-1-yl)-3-[4-[4-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccc(OCCCCCCF)cc2)cc1)n1nnc2ccccc21
InChIInChI=1S/C27H26FN3O2/c28-19-5-1-2-6-20-33-24-16-14-23(15-17-24)22-12-9-21(10-13-22)11-18-27(32)31-26-8-4-3-7-25(26)29-30-31/h3-4,7-18H,1-2,5-6,19-20H2
InChIKeyVHQDJRJYROSUOF-UHFFFAOYSA-N
MW443.52 g/mol
LogP6.36
Rot. Bonds10

About 1-(benzotriazol-1-yl)-3-[4-[4-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one

1-(benzotriazol-1-yl)-3-[4-[4-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one (PubChem CID 57072293) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-[4-[4-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-[4-[4-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one
PubChem CID57072293
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name1-(benzotriazol-1-yl)-3-[4-[4-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccc(OCCCCCCF)cc2)cc1)n1nnc2ccccc21
InChIInChI=1S/C27H26FN3O2/c28-19-5-1-2-6-20-33-24-16-14-23(15-17-24)22-12-9-21(10-13-22)11-18-27(32)31-26-8-4-3-7-25(26)29-30-31/h3-4,7-18H,1-2,5-6,19-20H2
InChIKeyVHQDJRJYROSUOF-UHFFFAOYSA-N
XLogP6.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 56.36
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-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-[4-[4-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one (CID 57072293) is 1-(benzotriazol-1-yl)-3-[4-[4-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-[4-[4-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-[4-[4-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(-c2ccc(OCCCCCCF)cc2)cc1)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-[4-[4-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one?
The InChIKey is VHQDJRJYROSUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c28-19-5-1-2-6-20-33-24-16-14-23(15-17-24)22-12-9-21(10-13-22)11-18-27(32)31-26-8-4-3-7-25(26)29-30-31/h3-4,7-18H,1-2,5-6,19-20H2.
What are the key properties of 1-(benzotriazol-1-yl)-3-[4-[4-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one?
1-(benzotriazol-1-yl)-3-[4-[4-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one has a molecular weight of 443.52 g/mol, XLogP of 6.36, 10 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-(6-fluorohexoxy)phenyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 57072293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).