methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate

C17H18O4 — CID 121407788

IUPACmethyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate
SMILESCOC(=O)c1ccc(O[C@@H](C)c2ccccc2)c(OC)c1
InChIInChI=1S/C17H18O4/c1-12(13-7-5-4-6-8-13)21-15-10-9-14(17(18)20-3)11-16(15)19-2/h4-12H,1-3H3/t12-/m0/s1
InChIKeyWRVFBESURUDQJM-LBPRGKRZSA-N
MW286.33 g/mol
LogP3.62
Rot. Bonds5

About methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate

methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate (PubChem CID 121407788) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate
PubChem CID121407788
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namemethyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate
SMILESCOC(=O)c1ccc(O[C@@H](C)c2ccccc2)c(OC)c1
InChIInChI=1S/C17H18O4/c1-12(13-7-5-4-6-8-13)21-15-10-9-14(17(18)20-3)11-16(15)19-2/h4-12H,1-3H3/t12-/m0/s1
InChIKeyWRVFBESURUDQJM-LBPRGKRZSA-N
XLogP3.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081
methyl 4-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 92752909
ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate
CID 145145919
methyl 3-methoxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzoate
CID 117053368
methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate
CID 89049425
methyl 5-amino-2-(1-phenylethoxy)benzoate
CID 61306335
(2R)-2-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-2-phenylacetic acid
CID 119367895
N'-(2,2-diphenylacetyl)-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 7972036
2-(4-acetyl-2-methoxyphenoxy)-2-phenylacetic acid
CID 43822990
methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 8729040
3-methoxy-4-(1-pyridin-2-ylethoxy)benzoic acid
CID 117053449
methyl 4-methoxy-3-phenylbenzoate
CID 11010121

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate?
The IUPAC name of methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate (CID 121407788) is methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate is COC(=O)c1ccc(O[C@@H](C)c2ccccc2)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate?
The InChIKey is WRVFBESURUDQJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18O4/c1-12(13-7-5-4-6-8-13)21-15-10-9-14(17(18)20-3)11-16(15)19-2/h4-12H,1-3H3/t12-/m0/s1.
What are the key properties of methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate?
methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate has a molecular weight of 286.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate is sourced from PubChem (CID 121407788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).