1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

C23H23N3O3 — CID 141389546

IUPAC1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(=Cc2ccc(C)cc2)n2cncn2)cc2c1OC(C)(C)C2
InChIInChI=1S/C23H23N3O3/c1-15-5-7-16(8-6-15)9-19(26-14-24-13-25-26)21(27)17-10-18-12-23(2,3)29-22(18)20(11-17)28-4/h5-11,13-14H,12H2,1-4H3
InChIKeyAWHGDRQZQOLNFH-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.19
Rot. Bonds5

About 1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 141389546) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID141389546
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(=Cc2ccc(C)cc2)n2cncn2)cc2c1OC(C)(C)C2
InChIInChI=1S/C23H23N3O3/c1-15-5-7-16(8-6-15)9-19(26-14-24-13-25-26)21(27)17-10-18-12-23(2,3)29-22(18)20(11-17)28-4/h5-11,13-14H,12H2,1-4H3
InChIKeyAWHGDRQZQOLNFH-UHFFFAOYSA-N
XLogP4.19
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one with MolForge

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Related Compounds

N-[1-(7-ethoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethylidene]hydroxylamine
CID 141379562
(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 7218890
CID 11531699
CID 11531699
1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 54275673
7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride
CID 84811098
(Z)-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 12881684
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 141417981
(Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 15396688
3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid
CID 22344164
6-chloro-N-[2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2-oxoethyl]-2H-chromene-4-carboxamide
CID 141351648
1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 90719233
CID 11611429
CID 11611429

Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 141389546) is 1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is COc1cc(C(=O)C(=Cc2ccc(C)cc2)n2cncn2)cc2c1OC(C)(C)C2.
What is the InChIKey of 1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is AWHGDRQZQOLNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-15-5-7-16(8-6-15)9-19(26-14-24-13-25-26)21(27)17-10-18-12-23(2,3)29-22(18)20(11-17)28-4/h5-11,13-14H,12H2,1-4H3.
What are the key properties of 1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 389.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-3-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 141389546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).