(E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one

C25H23N3O2 — CID 67689549

IUPAC(E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one
SMILESCCCCOc1ccc(-c2ccc(/C=C/C(=O)n3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C25H23N3O2/c1-2-3-18-30-22-15-13-21(14-16-22)20-11-8-19(9-12-20)10-17-25(29)28-24-7-5-4-6-23(24)26-27-28/h4-17H,2-3,18H2,1H3/b17-10+
InChIKeyVKLPVXUBDNOYPH-LICLKQGHSA-N
MW397.48 g/mol
LogP5.63
Rot. Bonds7

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

(E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one (PubChem CID 67689549) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one
PubChem CID67689549
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name(E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one
SMILESCCCCOc1ccc(-c2ccc(/C=C/C(=O)n3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C25H23N3O2/c1-2-3-18-30-22-15-13-21(14-16-22)20-11-8-19(9-12-20)10-17-25(29)28-24-7-5-4-6-23(24)26-27-28/h4-17H,2-3,18H2,1H3/b17-10+
InChIKeyVKLPVXUBDNOYPH-LICLKQGHSA-N
XLogP5.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.63
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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Related Compounds

benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
1-(benzotriazol-1-yl)-3-[4-(4-pentoxyphenyl)phenyl]propan-2-one
CID 174374370
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl benzotriazole-1-carboxylate
CID 67887474
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate
CID 3741955
tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
CID 22925871
benzotriazol-1-yl 4-[5-[4-(4-heptoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 54122033
benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954258
benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone
CID 56988742
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one (CID 67689549) is (E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one is CCCCOc1ccc(-c2ccc(/C=C/C(=O)n3nnc4ccccc43)cc2)cc1.
What is the InChIKey of (E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one?
The InChIKey is VKLPVXUBDNOYPH-LICLKQGHSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-2-3-18-30-22-15-13-21(14-16-22)20-11-8-19(9-12-20)10-17-25(29)28-24-7-5-4-6-23(24)26-27-28/h4-17H,2-3,18H2,1H3/b17-10+.
What are the key properties of (E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one?
(E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one has a molecular weight of 397.48 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 67689549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).