methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate

C18H20O5 — CID 58265939

IUPACmethyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
SMILESCOC[C@H](C)Oc1cc(Oc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C18H20O5/c1-13(12-20-2)22-16-9-14(18(19)21-3)10-17(11-16)23-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyNGSIAOJHGVLMTQ-ZDUSSCGKSA-N
MW316.35 g/mol
LogP3.68
Rot. Bonds7

About methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate

methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate (PubChem CID 58265939) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
PubChem CID58265939
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namemethyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
SMILESCOC[C@H](C)Oc1cc(Oc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C18H20O5/c1-13(12-20-2)22-16-9-14(18(19)21-3)10-17(11-16)23-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyNGSIAOJHGVLMTQ-ZDUSSCGKSA-N
XLogP3.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate
CID 122417383
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
methyl 3-(1-methoxypropan-2-yloxy)-5-[(2-methylphenyl)methoxy]benzoate
CID 71021525
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(3-methylphenoxy)benzamide
CID 141115227
methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate
CID 16740054
methyl 3-benzoyloxy-5-butan-2-yloxybenzoate
CID 91026073
methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate
CID 16740055
3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 66970037
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
methyl 3-(1-methoxypropan-2-yloxy)-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]benzoate
CID 76586819

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate?
The IUPAC name of methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate (CID 58265939) is methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate.
What is the SMILES notation for methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate?
The canonical SMILES for methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate is COC[C@H](C)Oc1cc(Oc2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate?
The InChIKey is NGSIAOJHGVLMTQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20O5/c1-13(12-20-2)22-16-9-14(18(19)21-3)10-17(11-16)23-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate?
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate has a molecular weight of 316.35 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate is sourced from PubChem (CID 58265939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).