(3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate

C20H23ClO3 — CID 71145705

IUPAC(3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate
SMILESCC(C)(C)C(COCc1ccccc1)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H23ClO3/c1-20(2,3)18(14-23-13-15-8-5-4-6-9-15)24-19(22)16-10-7-11-17(21)12-16/h4-12,18H,13-14H2,1-3H3
InChIKeyBLPQNEPFCMXYND-UHFFFAOYSA-N
MW346.85 g/mol
LogP5.13
Rot. Bonds6

About (3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate

(3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate (PubChem CID 71145705) has the molecular formula C20H23ClO3 and a molecular weight of 346.85 g/mol. Its IUPAC name is (3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate
PubChem CID71145705
Molecular FormulaC20H23ClO3
Molecular Weight346.85 g/mol
Exact Mass346.13
IUPAC Name(3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate
SMILESCC(C)(C)C(COCc1ccccc1)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H23ClO3/c1-20(2,3)18(14-23-13-15-8-5-4-6-9-15)24-19(22)16-10-7-11-17(21)12-16/h4-12,18H,13-14H2,1-3H3
InChIKeyBLPQNEPFCMXYND-UHFFFAOYSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.85
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate
CID 71145130
(2-methoxy-1-phenylethyl) 3-chlorobenzoate
CID 90150998
(3-methyl-1-phenoxybutan-2-yl) 3-chlorobenzoate
CID 71144925
[3-methyl-1-(2-methylpropoxy)butan-2-yl] 3-chlorobenzoate
CID 71145669
(1-ethoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145193
(1-methoxy-3-methylbutan-2-yl) 3-chlorobenzoate
CID 71145551
1-(2-methylpropoxy)propan-2-yl 3-chlorobenzoate
CID 71145410
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate
CID 7860029
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
2-(3-chlorophenyl)-3-phenylmethoxypropan-1-ol
CID 102940911

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate?
The IUPAC name of (3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate (CID 71145705) is (3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate.
What is the SMILES notation for (3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate?
The canonical SMILES for (3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate is CC(C)(C)C(COCc1ccccc1)OC(=O)c1cccc(Cl)c1.
What is the InChIKey of (3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate?
The InChIKey is BLPQNEPFCMXYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3/c1-20(2,3)18(14-23-13-15-8-5-4-6-9-15)24-19(22)16-10-7-11-17(21)12-16/h4-12,18H,13-14H2,1-3H3.
What are the key properties of (3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate?
(3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate has a molecular weight of 346.85 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1-phenylmethoxybutan-2-yl) 3-chlorobenzoate is sourced from PubChem (CID 71145705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).