methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate

C19H22O4 — CID 59127096

IUPACmethyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
SMILESCC[C@H](C)Oc1cc(OCc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H22O4/c1-4-14(2)23-18-11-16(19(20)21-3)10-17(12-18)22-13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3/t14-/m0/s1
InChIKeyVAOHRFKJWOXGNH-AWEZNQCLSA-N
MW314.38 g/mol
LogP4.23
Rot. Bonds7

About methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate

methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate (PubChem CID 59127096) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
PubChem CID59127096
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Namemethyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
SMILESCC[C@H](C)Oc1cc(OCc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H22O4/c1-4-14(2)23-18-11-16(19(20)21-3)10-17(12-18)22-13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3/t14-/m0/s1
InChIKeyVAOHRFKJWOXGNH-AWEZNQCLSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-benzoyloxy-5-butan-2-yloxybenzoate
CID 91026073
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate
CID 67826367
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
3-[(2S)-butan-2-yl]oxy-N-(5-methylpyrazin-2-yl)-5-phenylmethoxybenzamide
CID 143391703
methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate
CID 91040171
3-(2-methoxypropoxy)-5-phenylmethoxybenzoic acid
CID 67484587
1-(1-methoxyethenyl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzene
CID 67489263
methyl 3-(1-methoxypropan-2-yloxy)-5-[(2-methylphenyl)methoxy]benzoate
CID 71021525

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate?
The IUPAC name of methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate (CID 59127096) is methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate.
What is the SMILES notation for methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate?
The canonical SMILES for methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate is CC[C@H](C)Oc1cc(OCc2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate?
The InChIKey is VAOHRFKJWOXGNH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22O4/c1-4-14(2)23-18-11-16(19(20)21-3)10-17(12-18)22-13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate?
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate has a molecular weight of 314.38 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate is sourced from PubChem (CID 59127096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).