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

C28H28FN3O3 — CID 67689553

IUPAC(E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccc(OCCCCCCCF)cc2)cc1)c1cccc2nnn(O)c12
InChIInChI=1S/C28H28FN3O3/c29-19-4-2-1-3-5-20-35-24-16-14-23(15-17-24)22-12-9-21(10-13-22)11-18-27(33)25-7-6-8-26-28(25)32(34)31-30-26/h6-18,34H,1-5,19-20H2/b18-11+
InChIKeyLLLMWRKQMJFHGZ-WOJGMQOQSA-N
MW473.55 g/mol
LogP6.53
Rot. Bonds12

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

(E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one (PubChem CID 67689553) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is (E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one
PubChem CID67689553
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name(E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccc(OCCCCCCCF)cc2)cc1)c1cccc2nnn(O)c12
InChIInChI=1S/C28H28FN3O3/c29-19-4-2-1-3-5-20-35-24-16-14-23(15-17-24)22-12-9-21(10-13-22)11-18-27(33)25-7-6-8-26-28(25)32(34)31-30-26/h6-18,34H,1-5,19-20H2/b18-11+
InChIKeyLLLMWRKQMJFHGZ-WOJGMQOQSA-N
XLogP6.53
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzotriazol-1-yl 4-[4-(4-pentoxyphenyl)phenyl]benzoate
CID 11167476
Benzotriazol-1-yl 4-[4-(4-ethoxyphenyl)phenyl]benzoate
CID 176439081
[2-(Benzotriazol-2-yl)-4-methylphenyl] 4-tert-butylbenzoate
CID 1618334
Ethyl 4-[4-(4-methoxyphenyl)-2,1,3-benzothiadiazol-7-yl]benzoate
CID 101790024
1H-Benzo[d][1,2,3]triazol-1-yl 4-(5-(4-(pentyloxy)phenyl)isoxazol-3-yl)benzoate
CID 10528273
4-[4-[(4-Ethenylphenyl)methoxy]phenyl]-2-hydroxybenzotriazole
CID 18925815
[4-(4-Octoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
CID 19969068
[4-[4-(8-Methoxyoctoxy)phenyl]phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
CID 21182535
(3-Oxidobenzotriazol-3-ium-1-yl)-[4-(4-pentoxyphenyl)phenyl]methanone
CID 21469957
Benzotriazol-1-yl 4-[5-(4-pentoxyphenyl)furan-2-yl]benzoate
CID 22713215
[4-(4-Nonoxyphenyl)phenyl]-(3-oxidobenzotriazol-3-ium-1-yl)methanone
CID 23373622
1-[2-(Benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
CID 53899674

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one (CID 67689553) is (E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(-c2ccc(OCCCCCCCF)cc2)cc1)c1cccc2nnn(O)c12.
What is the InChIKey of (E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one?
The InChIKey is LLLMWRKQMJFHGZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C28H28FN3O3/c29-19-4-2-1-3-5-20-35-24-16-14-23(15-17-24)22-12-9-21(10-13-22)11-18-27(33)25-7-6-8-26-28(25)32(34)31-30-26/h6-18,34H,1-5,19-20H2/b18-11+.
What are the key properties of (E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one?
(E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one has a molecular weight of 473.55 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(7-fluoroheptoxy)phenyl]phenyl]-1-(3-hydroxybenzotriazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 67689553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).