butan-2-yl 2-(4-methylphenyl)benzoate

C18H20O2 — CID 139650592

IUPACbutan-2-yl 2-(4-methylphenyl)benzoate
SMILESCCC(C)OC(=O)c1ccccc1-c1ccc(C)cc1
InChIInChI=1S/C18H20O2/c1-4-14(3)20-18(19)17-8-6-5-7-16(17)15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3
InChIKeyNQPKHVGACXBSFV-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.62
Rot. Bonds4

About butan-2-yl 2-(4-methylphenyl)benzoate

butan-2-yl 2-(4-methylphenyl)benzoate (PubChem CID 139650592) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is butan-2-yl 2-(4-methylphenyl)benzoate.

Molecular Properties

Compound Namebutan-2-yl 2-(4-methylphenyl)benzoate
PubChem CID139650592
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Namebutan-2-yl 2-(4-methylphenyl)benzoate
SMILESCCC(C)OC(=O)c1ccccc1-c1ccc(C)cc1
InChIInChI=1S/C18H20O2/c1-4-14(3)20-18(19)17-8-6-5-7-16(17)15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3
InChIKeyNQPKHVGACXBSFV-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(4-methylphenyl)benzoate
CID 10922668
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
ethyl 2-(4-propan-2-ylphenyl)benzoate
CID 59820247
1-[2-(4-methylphenyl)phenyl]propan-1-one
CID 67873243
butan-2-yl 2-phenylmethoxybenzoate
CID 82186245
nonyl 2-(4-methylphenyl)benzoate
CID 90306403
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 3616999
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
hexan-3-yl 2-(2,4-dimethylphenyl)benzoate
CID 118040490
2-(4-methylphenyl)-N,N-di(propan-2-yl)benzamide
CID 11822559
tert-butyl 2-(4-pentan-3-ylphenyl)benzoate
CID 57014037

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(4-methylphenyl)benzoate?
The IUPAC name of butan-2-yl 2-(4-methylphenyl)benzoate (CID 139650592) is butan-2-yl 2-(4-methylphenyl)benzoate.
What is the SMILES notation for butan-2-yl 2-(4-methylphenyl)benzoate?
The canonical SMILES for butan-2-yl 2-(4-methylphenyl)benzoate is CCC(C)OC(=O)c1ccccc1-c1ccc(C)cc1.
What is the InChIKey of butan-2-yl 2-(4-methylphenyl)benzoate?
The InChIKey is NQPKHVGACXBSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-4-14(3)20-18(19)17-8-6-5-7-16(17)15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3.
What are the key properties of butan-2-yl 2-(4-methylphenyl)benzoate?
butan-2-yl 2-(4-methylphenyl)benzoate has a molecular weight of 268.36 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-(4-methylphenyl)benzoate is sourced from PubChem (CID 139650592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).