[2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate

C27H32O4 — CID 141100769

IUPAC[2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C2C(=O)Oc3c2cc(C)cc3C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C27H32O4/c1-10-21(28)30-23-17(11-15(2)13-19(23)26(4,5)6)22-18-12-16(3)14-20(27(7,8)9)24(18)31-25(22)29/h10-14,22H,1H2,2-9H3
InChIKeyWJPIKWVHPSSKIK-UHFFFAOYSA-N
MW420.55 g/mol
LogP6.04
Rot. Bonds3

About [2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate

[2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate (PubChem CID 141100769) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is [2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate
PubChem CID141100769
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name[2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C2C(=O)Oc3c2cc(C)cc3C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C27H32O4/c1-10-21(28)30-23-17(11-15(2)13-19(23)26(4,5)6)22-18-12-16(3)14-20(27(7,8)9)24(18)31-25(22)29/h10-14,22H,1H2,2-9H3
InChIKeyWJPIKWVHPSSKIK-UHFFFAOYSA-N
XLogP6.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-tert-butyl-3-(2-hydroxy-5-methylphenyl)-5-methyl-3H-1-benzofuran-2-one
CID 102049146
[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate;[2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] acetate
CID 159121070
[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate
CID 21344693
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate
CID 88524373
[2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate
CID 154399243
butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one
CID 174782396
[2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate
CID 155608020
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] acetate
CID 170555094
[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-ethylphenyl] prop-2-enoate
CID 141279704
[4-(5,7-ditert-butyl-2-oxo-3H-1-benzofuran-3-yl)-2,6-dimethylphenyl] pentanoate
CID 140997276
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate
CID 118209116
(2,6-ditert-butyl-4-methylphenyl) 2-(prop-2-enoylamino)acetate
CID 67943066

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate?
The IUPAC name of [2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate (CID 141100769) is [2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate.
What is the SMILES notation for [2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate?
The canonical SMILES for [2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate is C=CC(=O)Oc1c(C2C(=O)Oc3c2cc(C)cc3C(C)(C)C)cc(C)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate?
The InChIKey is WJPIKWVHPSSKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4/c1-10-21(28)30-23-17(11-15(2)13-19(23)26(4,5)6)22-18-12-16(3)14-20(27(7,8)9)24(18)31-25(22)29/h10-14,22H,1H2,2-9H3.
What are the key properties of [2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate?
[2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate has a molecular weight of 420.55 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate is sourced from PubChem (CID 141100769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).