(4-butan-2-ylphenyl) 2-methoxybenzoate

C18H20O3 — CID 23011207

IUPAC(4-butan-2-ylphenyl) 2-methoxybenzoate
SMILESCCC(C)c1ccc(OC(=O)c2ccccc2OC)cc1
InChIInChI=1S/C18H20O3/c1-4-13(2)14-9-11-15(12-10-14)21-18(19)16-7-5-6-8-17(16)20-3/h5-13H,4H2,1-3H3
InChIKeyVBHRHSILBWPGKW-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.43
Rot. Bonds5

About (4-butan-2-ylphenyl) 2-methoxybenzoate

(4-butan-2-ylphenyl) 2-methoxybenzoate (PubChem CID 23011207) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (4-butan-2-ylphenyl) 2-methoxybenzoate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl) 2-methoxybenzoate
PubChem CID23011207
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(4-butan-2-ylphenyl) 2-methoxybenzoate
SMILESCCC(C)c1ccc(OC(=O)c2ccccc2OC)cc1
InChIInChI=1S/C18H20O3/c1-4-13(2)14-9-11-15(12-10-14)21-18(19)16-7-5-6-8-17(16)20-3/h5-13H,4H2,1-3H3
InChIKeyVBHRHSILBWPGKW-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.43
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

(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012070
2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid
CID 88855082
(4-benzoylphenyl) 2-methoxybenzoate
CID 1234638
2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6426010
methyl 4-butan-2-yl-2-methoxybenzoate
CID 123894176
butan-2-yl 2-methoxybenzenecarboperoxoate
CID 173265515
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
(4-naphthalen-2-ylphenyl) 2-methoxybenzoate
CID 158131394
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 7321326
(4-methoxyphenyl) 2-(difluoromethoxy)benzoate
CID 55341813
phenyl 2-(1-hydroxypropoxy)benzoate
CID 70565841
4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate
CID 23528175

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl) 2-methoxybenzoate?
The IUPAC name of (4-butan-2-ylphenyl) 2-methoxybenzoate (CID 23011207) is (4-butan-2-ylphenyl) 2-methoxybenzoate.
What is the SMILES notation for (4-butan-2-ylphenyl) 2-methoxybenzoate?
The canonical SMILES for (4-butan-2-ylphenyl) 2-methoxybenzoate is CCC(C)c1ccc(OC(=O)c2ccccc2OC)cc1.
What is the InChIKey of (4-butan-2-ylphenyl) 2-methoxybenzoate?
The InChIKey is VBHRHSILBWPGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-4-13(2)14-9-11-15(12-10-14)21-18(19)16-7-5-6-8-17(16)20-3/h5-13H,4H2,1-3H3.
What are the key properties of (4-butan-2-ylphenyl) 2-methoxybenzoate?
(4-butan-2-ylphenyl) 2-methoxybenzoate has a molecular weight of 284.36 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl) 2-methoxybenzoate is sourced from PubChem (CID 23011207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).