ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid

C21H28O5 — CID 143606642

IUPACethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid
SMILESCC.COC[C@H](C)Oc1cc(OCCc2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C19H22O5.C2H6/c1-14(13-22-2)24-18-11-16(19(20)21)10-17(12-18)23-9-8-15-6-4-3-5-7-15;1-2/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,20,21);1-2H3/t14-;/m0./s1
InChIKeyGFLMSLOXZLZZNC-UQKRIMTDSA-N
MW360.45 g/mol
LogP4.45
Rot. Bonds9

About ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid

ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid (PubChem CID 143606642) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid.

Molecular Properties

Compound Nameethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid
PubChem CID143606642
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Nameethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid
SMILESCC.COC[C@H](C)Oc1cc(OCCc2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C19H22O5.C2H6/c1-14(13-22-2)24-18-11-16(19(20)21)10-17(12-18)23-9-8-15-6-4-3-5-7-15;1-2/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,20,21);1-2H3/t14-;/m0./s1
InChIKeyGFLMSLOXZLZZNC-UQKRIMTDSA-N
XLogP4.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
3,5-bis(3-phenylpropoxy)benzoic acid
CID 18951534
3-(2-methoxypropoxy)-5-phenylmethoxybenzoic acid
CID 67484587
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
1-(1-methoxyethenyl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzene
CID 67489263
potassium;hydride;3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 173004850
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
3-(3,4-difluorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 66970037
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921195
5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid
CID 67487058
3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid
CID 66818728
3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 86667874

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid?
The IUPAC name of ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid (CID 143606642) is ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid.
What is the SMILES notation for ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid?
The canonical SMILES for ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid is CC.COC[C@H](C)Oc1cc(OCCc2ccccc2)cc(C(=O)O)c1.
What is the InChIKey of ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid?
The InChIKey is GFLMSLOXZLZZNC-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H22O5.C2H6/c1-14(13-22-2)24-18-11-16(19(20)21)10-17(12-18)23-9-8-15-6-4-3-5-7-15;1-2/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,20,21);1-2H3/t14-;/m0./s1.
What are the key properties of ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid?
ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid has a molecular weight of 360.45 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid is sourced from PubChem (CID 143606642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).