methyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate

C22H28O6 — CID 14986338

IUPACmethyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(OCCCCCCc2cccc(OC)c2OC)cc1O
InChIInChI=1S/C22H28O6/c1-25-20-11-8-10-16(21(20)26-2)9-6-4-5-7-14-28-17-12-13-18(19(23)15-17)22(24)27-3/h8,10-13,15,23H,4-7,9,14H2,1-3H3
InChIKeyAETHZWGNFLCAKX-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.38
Rot. Bonds11

About methyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate

methyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate (PubChem CID 14986338) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate
PubChem CID14986338
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Namemethyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(OCCCCCCc2cccc(OC)c2OC)cc1O
InChIInChI=1S/C22H28O6/c1-25-20-11-8-10-16(21(20)26-2)9-6-4-5-7-14-28-17-12-13-18(19(23)15-17)22(24)27-3/h8,10-13,15,23H,4-7,9,14H2,1-3H3
InChIKeyAETHZWGNFLCAKX-UHFFFAOYSA-N
XLogP4.38
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-4-(2-hydroxyethoxy)benzoate
CID 586358
3-(2,3-dimethoxyphenyl)-N-methylpropan-1-amine
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CID 54520476
methyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-tetradecoxybenzoate
CID 15233470
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
1,2-dimethoxy-3-[4-(3-methoxyphenyl)butyl]benzene;methanol
CID 70089547
methyl 3-hydroxy-2-tetradecoxybenzoate
CID 19014178
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CID 167279907
2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate
CID 16523899
methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate
CID 162752160
3-[3-methoxy-2-[2-(3-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20992180

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate (CID 14986338) is methyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate is COC(=O)c1ccc(OCCCCCCc2cccc(OC)c2OC)cc1O.
What is the InChIKey of methyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate?
The InChIKey is AETHZWGNFLCAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c1-25-20-11-8-10-16(21(20)26-2)9-6-4-5-7-14-28-17-12-13-18(19(23)15-17)22(24)27-3/h8,10-13,15,23H,4-7,9,14H2,1-3H3.
What are the key properties of methyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate?
methyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate has a molecular weight of 388.46 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(2,3-dimethoxyphenyl)hexoxy]-2-hydroxybenzoate is sourced from PubChem (CID 14986338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).