(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate

C20H24O4 — CID 122466220

IUPAC(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(O)COc2ccccc2)cc1
InChIInChI=1S/C20H24O4/c1-20(2,3)16-11-9-15(10-12-16)19(22)24-14-17(21)13-23-18-7-5-4-6-8-18/h4-12,17,21H,13-14H2,1-3H3
InChIKeyDBVSRIRVJCLNMY-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.58
Rot. Bonds6

About (2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate

(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate (PubChem CID 122466220) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate.

Molecular Properties

Compound Name(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
PubChem CID122466220
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(O)COc2ccccc2)cc1
InChIInChI=1S/C20H24O4/c1-20(2,3)16-11-9-15(10-12-16)19(22)24-14-17(21)13-23-18-7-5-4-6-8-18/h4-12,17,21H,13-14H2,1-3H3
InChIKeyDBVSRIRVJCLNMY-UHFFFAOYSA-N
XLogP3.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-hydroxy-3-phenoxypropyl) 4-[4-(2-hydroxy-3-phenoxypropoxy)carbonylphenoxy]benzoate
CID 59866995
(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate
CID 23569597
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-phenoxycarbonyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] phenyl carbonate
CID 139915038
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
(2-hydroxy-3-phenoxypropyl) 3,5-dibromo-4-hydroxybenzoate
CID 59017835
(2-hydroxy-3-phenoxypropyl) pyridine-3-carboxylate
CID 11414636
[2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate
CID 166949518
phenyl 4-tert-butylbenzoate
CID 733785
(2R)-N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-phenoxypropanamide
CID 7318514
(2S)-N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-phenoxypropanamide
CID 7318513
(2-hydroxy-3-phenoxypropyl) methylphosphanylformate
CID 59790512

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate?
The IUPAC name of (2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate (CID 122466220) is (2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate.
What is the SMILES notation for (2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate?
The canonical SMILES for (2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCC(O)COc2ccccc2)cc1.
What is the InChIKey of (2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate?
The InChIKey is DBVSRIRVJCLNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-20(2,3)16-11-9-15(10-12-16)19(22)24-14-17(21)13-23-18-7-5-4-6-8-18/h4-12,17,21H,13-14H2,1-3H3.
What are the key properties of (2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate?
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate has a molecular weight of 328.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate is sourced from PubChem (CID 122466220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).