6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate

C20H18O3 — CID 828334

IUPAC6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3oc4c(c3c2)CCCC4)cc1
InChIInChI=1S/C20H18O3/c1-13-6-8-14(9-7-13)20(21)22-15-10-11-19-17(12-15)16-4-2-3-5-18(16)23-19/h6-12H,2-5H2,1H3
InChIKeyXOFHPFAXLSCLEK-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.84
Rot. Bonds2

About 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate

6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate (PubChem CID 828334) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate.

Molecular Properties

Compound Name6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate
PubChem CID828334
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3oc4c(c3c2)CCCC4)cc1
InChIInChI=1S/C20H18O3/c1-13-6-8-14(9-7-13)20(21)22-15-10-11-19-17(12-15)16-4-2-3-5-18(16)23-19/h6-12H,2-5H2,1H3
InChIKeyXOFHPFAXLSCLEK-UHFFFAOYSA-N
XLogP4.84
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate
CID 35738639
6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate
CID 154749681
N,N-dimethyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 46652492
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
4-methoxy-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide
CID 24899449
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
N-(4-acetylphenyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 8712821
methyl 2-[4-[2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetyl]oxyphenyl]acetate
CID 8868175
N-methyl-N-propan-2-yl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 78843878
N-ethoxy-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 46536426
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate?
The IUPAC name of 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate (CID 828334) is 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate.
What is the SMILES notation for 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate?
The canonical SMILES for 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3oc4c(c3c2)CCCC4)cc1.
What is the InChIKey of 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate?
The InChIKey is XOFHPFAXLSCLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-13-6-8-14(9-7-13)20(21)22-15-10-11-19-17(12-15)16-4-2-3-5-18(16)23-19/h6-12H,2-5H2,1H3.
What are the key properties of 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate?
6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate has a molecular weight of 306.36 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-methylbenzoate is sourced from PubChem (CID 828334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).