(E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one

C23H20N4O3 — CID 156773387

IUPAC(E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C(\N)c2ccccc2)n2nnc3ccccc32)cc1OC
InChIInChI=1S/C23H20N4O3/c1-29-19-13-12-16(14-20(19)30-2)23(28)22(21(24)15-8-4-3-5-9-15)27-18-11-7-6-10-17(18)25-26-27/h3-14H,24H2,1-2H3/b22-21+
InChIKeyGXRSBBKMSHWJJO-QURGRASLSA-N
MW400.44 g/mol
LogP3.62
Rot. Bonds6

About (E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one

(E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one (PubChem CID 156773387) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
PubChem CID156773387
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C(\N)c2ccccc2)n2nnc3ccccc32)cc1OC
InChIInChI=1S/C23H20N4O3/c1-29-19-13-12-16(14-20(19)30-2)23(28)22(21(24)15-8-4-3-5-9-15)27-18-11-7-6-10-17(18)25-26-27/h3-14H,24H2,1-2H3/b22-21+
InChIKeyGXRSBBKMSHWJJO-QURGRASLSA-N
XLogP3.62
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoate
CID 175712566
(E)-3-amino-2-(5-methylbenzotriazol-1-yl)-3-phenylprop-2-enoic acid
CID 175128264
(Z)-2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenylethenamine
CID 10449065
1-(benzotriazol-1-yl)-2-(2-methoxyphenyl)ethanone
CID 1202370
1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole
CID 10916514
benzotriazol-1-yl-(3-bromo-4-propan-2-yloxyphenyl)methanone
CID 17355156
benzotriazol-1-yl-[3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]phenyl]methanone
CID 102229671
1-(benzotriazol-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 58271079
methyl (E)-3-(benzotriazol-1-yl)but-2-enoate
CID 121219039
1-[3-methoxy-4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]ethanone
CID 51103696
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
N-(4-methoxyphenyl)benzotriazole-1-carboxamide
CID 87105229

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one (CID 156773387) is (E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one is COc1ccc(C(=O)/C(=C(\N)c2ccccc2)n2nnc3ccccc32)cc1OC.
What is the InChIKey of (E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one?
The InChIKey is GXRSBBKMSHWJJO-QURGRASLSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-29-19-13-12-16(14-20(19)30-2)23(28)22(21(24)15-8-4-3-5-9-15)27-18-11-7-6-10-17(18)25-26-27/h3-14H,24H2,1-2H3/b22-21+.
What are the key properties of (E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one?
(E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one has a molecular weight of 400.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 156773387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).