(2-tert-butyl-4,5-diphenylfuran-3-yl) acetate

C22H22O3 — CID 11336580

IUPAC(2-tert-butyl-4,5-diphenylfuran-3-yl) acetate
SMILESCC(=O)Oc1c(C(C)(C)C)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H22O3/c1-15(23)24-20-18(16-11-7-5-8-12-16)19(17-13-9-6-10-14-17)25-21(20)22(2,3)4/h5-14H,1-4H3
InChIKeyDXVVEDZRUWQPIC-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.84
Rot. Bonds3

About (2-tert-butyl-4,5-diphenylfuran-3-yl) acetate

(2-tert-butyl-4,5-diphenylfuran-3-yl) acetate (PubChem CID 11336580) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2-tert-butyl-4,5-diphenylfuran-3-yl) acetate.

Molecular Properties

Compound Name(2-tert-butyl-4,5-diphenylfuran-3-yl) acetate
PubChem CID11336580
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name(2-tert-butyl-4,5-diphenylfuran-3-yl) acetate
SMILESCC(=O)Oc1c(C(C)(C)C)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H22O3/c1-15(23)24-20-18(16-11-7-5-8-12-16)19(17-13-9-6-10-14-17)25-21(20)22(2,3)4/h5-14H,1-4H3
InChIKeyDXVVEDZRUWQPIC-UHFFFAOYSA-N
XLogP5.84
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-phenyl-2-benzofuran
CID 13213879
(6-bromo-4-oxo-2-phenylchromen-3-yl) acetate
CID 23792598
(3,11-dioxo-10,12-diphenyl-2-oxatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),9-pentaen-9-yl) acetate
CID 5245721
2-tert-butyl-3-phenylchromen-4-one
CID 159840015
(4-oxo-1,3-diphenylquinolizin-2-yl) acetate
CID 110273347
methyl 2-methyl-4-oxo-5,6-diphenylpyran-3-carboxylate
CID 164684371
(2-amino-3-phenyl-5-propan-2-yl-1-benzofuran-4-yl) acetate
CID 11197625
[2-(4-bromobutanoylamino)-4-hydroxy-5-phenylfuran-3-yl] acetate
CID 90081678
(3,4-diphenyl-1,2-oxazol-5-yl) acetate
CID 57243538
(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid
CID 70426479
methyl 5-tert-butyl-2-phenylfuran-3-carboxylate
CID 14321437
9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene
CID 102096706

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4,5-diphenylfuran-3-yl) acetate?
The IUPAC name of (2-tert-butyl-4,5-diphenylfuran-3-yl) acetate (CID 11336580) is (2-tert-butyl-4,5-diphenylfuran-3-yl) acetate.
What is the SMILES notation for (2-tert-butyl-4,5-diphenylfuran-3-yl) acetate?
The canonical SMILES for (2-tert-butyl-4,5-diphenylfuran-3-yl) acetate is CC(=O)Oc1c(C(C)(C)C)oc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of (2-tert-butyl-4,5-diphenylfuran-3-yl) acetate?
The InChIKey is DXVVEDZRUWQPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c1-15(23)24-20-18(16-11-7-5-8-12-16)19(17-13-9-6-10-14-17)25-21(20)22(2,3)4/h5-14H,1-4H3.
What are the key properties of (2-tert-butyl-4,5-diphenylfuran-3-yl) acetate?
(2-tert-butyl-4,5-diphenylfuran-3-yl) acetate has a molecular weight of 334.42 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4,5-diphenylfuran-3-yl) acetate is sourced from PubChem (CID 11336580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).