(E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one

C24H18ClN3O2 — CID 54768914

IUPAC(E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2cccc(Cl)c2)cc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C24H18ClN3O2/c25-21-3-1-2-19(14-21)15-30-23-11-4-18(5-12-23)6-13-24(29)20-7-9-22(10-8-20)28-17-26-16-27-28/h1-14,16-17H,15H2/b13-6+
InChIKeyVNELKWWRMUGSKU-AWNIVKPZSA-N
MW415.88 g/mol
LogP5.40
Rot. Bonds7

About (E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one

(E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 54768914) has the molecular formula C24H18ClN3O2 and a molecular weight of 415.88 g/mol. Its IUPAC name is (E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID54768914
Molecular FormulaC24H18ClN3O2
Molecular Weight415.88 g/mol
Exact Mass415.11
IUPAC Name(E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2cccc(Cl)c2)cc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C24H18ClN3O2/c25-21-3-1-2-19(14-21)15-30-23-11-4-18(5-12-23)6-13-24(29)20-7-9-22(10-8-20)28-17-26-16-27-28/h1-14,16-17H,15H2/b13-6+
InChIKeyVNELKWWRMUGSKU-AWNIVKPZSA-N
XLogP5.40
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one (CID 54768914) is (E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2cccc(Cl)c2)cc1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of (E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is VNELKWWRMUGSKU-AWNIVKPZSA-N. The full InChI is InChI=1S/C24H18ClN3O2/c25-21-3-1-2-19(14-21)15-30-23-11-4-18(5-12-23)6-13-24(29)20-7-9-22(10-8-20)28-17-26-16-27-28/h1-14,16-17H,15H2/b13-6+.
What are the key properties of (E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 415.88 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-chlorophenyl)methoxy]phenyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 54768914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).