phenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate

C32H32O6 — CID 91489741

IUPACphenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate
SMILESCC(C)(C)OCOc1ccccc1C(=O)Oc1ccccc1.Cc1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C18H20O4.C14H12O2/c1-18(2,3)21-13-20-16-12-8-7-11-15(16)17(19)22-14-9-5-4-6-10-14;1-11-7-5-6-10-13(11)14(15)16-12-8-3-2-4-9-12/h4-12H,13H2,1-3H3;2-10H,1H3
InChIKeyQUISNLOMPPPDCY-UHFFFAOYSA-N
MW512.60 g/mol
LogP7.27
Rot. Bonds7

About phenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate

phenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate (PubChem CID 91489741) has the molecular formula C32H32O6 and a molecular weight of 512.60 g/mol. Its IUPAC name is phenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate.

Molecular Properties

Compound Namephenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate
PubChem CID91489741
Molecular FormulaC32H32O6
Molecular Weight512.60 g/mol
Exact Mass512.22
IUPAC Namephenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate
SMILESCC(C)(C)OCOc1ccccc1C(=O)Oc1ccccc1.Cc1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C18H20O4.C14H12O2/c1-18(2,3)21-13-20-16-12-8-7-11-15(16)17(19)22-14-9-5-4-6-10-14;1-11-7-5-6-10-13(11)14(15)16-12-8-3-2-4-9-12/h4-12H,13H2,1-3H3;2-10H,1H3
InChIKeyQUISNLOMPPPDCY-UHFFFAOYSA-N
XLogP7.27
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-(2-oxoethoxy)benzoate
CID 54027293
phenyl 2-phenoxybenzoate
CID 2471273
phenyl 2-butanoyloxybenzoate
CID 174960462
(4-benzoylphenyl) 2-ethoxybenzoate
CID 1234623
benzoyl 2-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]benzenecarboperoxoate
CID 53245214
phenyl 2-prop-2-enoyloxybenzoate
CID 10858474
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
phenyl 2-(1-hydroxypropoxy)benzoate
CID 70565841
3-(2-propoxybenzoyl)oxybenzoic acid
CID 54854771
(4-acetamidophenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012077
(4-phenoxyphenyl) 2,3-dimethylbenzoate
CID 7961917
(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate
CID 42726675

Frequently Asked Questions

What is the IUPAC name of phenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate?
The IUPAC name of phenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate (CID 91489741) is phenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate.
What is the SMILES notation for phenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate?
The canonical SMILES for phenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate is CC(C)(C)OCOc1ccccc1C(=O)Oc1ccccc1.Cc1ccccc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate?
The InChIKey is QUISNLOMPPPDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4.C14H12O2/c1-18(2,3)21-13-20-16-12-8-7-11-15(16)17(19)22-14-9-5-4-6-10-14;1-11-7-5-6-10-13(11)14(15)16-12-8-3-2-4-9-12/h4-12H,13H2,1-3H3;2-10H,1H3.
What are the key properties of phenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate?
phenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate has a molecular weight of 512.60 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methylbenzoate;phenyl 2-[(2-methylpropan-2-yl)oxymethoxy]benzoate is sourced from PubChem (CID 91489741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).