1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate

C19H26O3 — CID 144734107

IUPAC1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)Oc1cccc2ccoc12
InChIInChI=1S/C19H26O3/c1-13(2)19(6,12-18(3,4)5)17(20)22-15-9-7-8-14-10-11-21-16(14)15/h7-11,13H,12H2,1-6H3
InChIKeyWCUJZLBFLAPICV-UHFFFAOYSA-N
MW302.41 g/mol
LogP5.44
Rot. Bonds4

About 1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate

1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 144734107) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID144734107
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)Oc1cccc2ccoc12
InChIInChI=1S/C19H26O3/c1-13(2)19(6,12-18(3,4)5)17(20)22-15-9-7-8-14-10-11-21-16(14)15/h7-11,13H,12H2,1-6H3
InChIKeyWCUJZLBFLAPICV-UHFFFAOYSA-N
XLogP5.44
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.41
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate 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

8-Methoxypsoralen
CID 4114
Imperatorin
CID 10212
Phellopterin
CID 98608
8-Geranyloxypsoralen
CID 5317564
4,9-Bis[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one
CID 10043694
Ethanone, 1-(7-methoxy-2-benzofuranyl)-
CID 39378
Pabularinone
CID 14521099
2-Benzofurancarboxylic acid, 5-methoxy-, ethyl ester
CID 521283
1-(7-Ethoxy-1-benzofuran-2-yl)ethan-1-one
CID 3868801
2-methoxy-5-[(Z)-2-(7-methoxy-1-benzofuran-5-yl)ethenyl]phenol
CID 25131510
4-[7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol
CID 14352596
2-Benzofurancarboxaldehyde, 5-methoxy-
CID 31663

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 144734107) is 1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)C(C)(CC(C)(C)C)C(=O)Oc1cccc2ccoc12.
What is the InChIKey of 1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is WCUJZLBFLAPICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-13(2)19(6,12-18(3,4)5)17(20)22-15-9-7-8-14-10-11-21-16(14)15/h7-11,13H,12H2,1-6H3.
What are the key properties of 1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 302.41 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-7-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 144734107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).