(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate

C18H19ClO3 — CID 71144925

IUPAC(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate
SMILESCC(C)C(COc1ccccc1)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H19ClO3/c1-13(2)17(12-21-16-9-4-3-5-10-16)22-18(20)14-7-6-8-15(19)11-14/h3-11,13,17H,12H2,1-2H3
InChIKeyDZBZLIGODSNEGM-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.60
Rot. Bonds6

About (3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate

(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate (PubChem CID 71144925) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is (3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate.

Molecular Properties

Compound Name(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate
PubChem CID71144925
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate
SMILESCC(C)C(COc1ccccc1)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H19ClO3/c1-13(2)17(12-21-16-9-4-3-5-10-16)22-18(20)14-7-6-8-15(19)11-14/h3-11,13,17H,12H2,1-2H3
InChIKeyDZBZLIGODSNEGM-UHFFFAOYSA-N
XLogP4.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145551
[3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate
CID 71145669
(1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145193
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
1-(4-methylphenoxy)pentan-2-yl 3-chlorobenzoate
CID 71145577
1-phenoxypropan-2-yl benzoate
CID 59854364
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400
(2-methoxy-1-phenylethyl) 3-chlorobenzoate
CID 90150998
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
CID 71145410
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate
CID 7860029

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate?
The IUPAC name of (3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate (CID 71144925) is (3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate.
What is the SMILES notation for (3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate?
The canonical SMILES for (3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate is CC(C)C(COc1ccccc1)OC(=O)c1cccc(Cl)c1.
What is the InChIKey of (3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate?
The InChIKey is DZBZLIGODSNEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-13(2)17(12-21-16-9-4-3-5-10-16)22-18(20)14-7-6-8-15(19)11-14/h3-11,13,17H,12H2,1-2H3.
What are the key properties of (3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate?
(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate has a molecular weight of 318.80 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate is sourced from PubChem (CID 71144925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).