(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one

C28H28N4O2 — CID 118707705

IUPAC(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(OC)cc4)nn3)c2)cc1
InChIInChI=1S/C28H28N4O2/c1-4-31(5-2)24-14-9-21(10-15-24)11-18-28(33)23-7-6-8-25(19-23)32-20-27(29-30-32)22-12-16-26(34-3)17-13-22/h6-20H,4-5H2,1-3H3/b18-11+
InChIKeyYTBJOARYXXYSQY-WOJGMQOQSA-N
MW452.56 g/mol
LogP5.69
Rot. Bonds9

About (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one

(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one (PubChem CID 118707705) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
PubChem CID118707705
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(OC)cc4)nn3)c2)cc1
InChIInChI=1S/C28H28N4O2/c1-4-31(5-2)24-14-9-21(10-15-24)11-18-28(33)23-7-6-8-25(19-23)32-20-27(29-30-32)22-12-16-26(34-3)17-13-22/h6-20H,4-5H2,1-3H3/b18-11+
InChIKeyYTBJOARYXXYSQY-WOJGMQOQSA-N
XLogP5.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834055
3-[1-[4-(3-Methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834056
3-[4-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834106
3-methoxy-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 3288452
2-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]anthracene-9,10-dione
CID 24789335
[4-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
CID 24793586
3-(1-(3-methoxyphenyl)-1H-tetrazol-5-yl)-1-phenylpropan-1-one
CID 46890308
3-(1-(4-methoxyphenyl)-1H-tetrazol-5-yl)-1-phenylpropan-1-one
CID 46890309
1-(3-methoxyphenyl)-3-(1-phenyl-1H-tetrazol-5-yl)propan-1-one
CID 46890426
N-[2-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 145964790
2-[[4-(4-Methoxy-2-methylphenyl)triazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 145970017
1H-1,2,3-Triazole, 1,4-bis(4-methoxyphenyl)-
CID 11694809

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one (CID 118707705) is (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one is CCN(CC)c1ccc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(OC)cc4)nn3)c2)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
The InChIKey is YTBJOARYXXYSQY-WOJGMQOQSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-4-31(5-2)24-14-9-21(10-15-24)11-18-28(33)23-7-6-8-25(19-23)32-20-27(29-30-32)22-12-16-26(34-3)17-13-22/h6-20H,4-5H2,1-3H3/b18-11+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one?
(E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one has a molecular weight of 452.56 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]-1-[3-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 118707705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).