methyl 3-benzoyloxy-5-butan-2-yloxybenzoate

C19H20O5 — CID 91026073

IUPACmethyl 3-benzoyloxy-5-butan-2-yloxybenzoate
SMILESCCC(C)Oc1cc(OC(=O)c2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H20O5/c1-4-13(2)23-16-10-15(18(20)22-3)11-17(12-16)24-19(21)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3
InChIKeyFLXAMHBVOKMVSC-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.87
Rot. Bonds6

About methyl 3-benzoyloxy-5-butan-2-yloxybenzoate

methyl 3-benzoyloxy-5-butan-2-yloxybenzoate (PubChem CID 91026073) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl 3-benzoyloxy-5-butan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-benzoyloxy-5-butan-2-yloxybenzoate
PubChem CID91026073
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Namemethyl 3-benzoyloxy-5-butan-2-yloxybenzoate
SMILESCCC(C)Oc1cc(OC(=O)c2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H20O5/c1-4-13(2)23-16-10-15(18(20)22-3)11-17(12-16)24-19(21)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3
InChIKeyFLXAMHBVOKMVSC-UHFFFAOYSA-N
XLogP3.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid;[(2R)-1-methoxypropan-2-yl] 4-methylbenzenesulfonate;methyl 3-benzoyloxy-5-hydroxybenzoate;methyl 3-benzoyloxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate;methyl 3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoate
CID 160909766
methyl 4-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
CID 17178329
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
CID 17175369
ethyl 3-[(2R)-butan-2-yl]oxybenzoate
CID 139830028
methyl benzoate;2-methylpropan-1-ol
CID 69407319
methyl 3-acetyloxy-5-propan-2-yloxybenzoate
CID 174646225
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzoyloxy-5-butan-2-yloxybenzoate?
The IUPAC name of methyl 3-benzoyloxy-5-butan-2-yloxybenzoate (CID 91026073) is methyl 3-benzoyloxy-5-butan-2-yloxybenzoate.
What is the SMILES notation for methyl 3-benzoyloxy-5-butan-2-yloxybenzoate?
The canonical SMILES for methyl 3-benzoyloxy-5-butan-2-yloxybenzoate is CCC(C)Oc1cc(OC(=O)c2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-benzoyloxy-5-butan-2-yloxybenzoate?
The InChIKey is FLXAMHBVOKMVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-4-13(2)23-16-10-15(18(20)22-3)11-17(12-16)24-19(21)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3.
What are the key properties of methyl 3-benzoyloxy-5-butan-2-yloxybenzoate?
methyl 3-benzoyloxy-5-butan-2-yloxybenzoate has a molecular weight of 328.36 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoyloxy-5-butan-2-yloxybenzoate is sourced from PubChem (CID 91026073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).