[4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate

C26H26O9 — CID 100998359

IUPAC[4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate
SMILESCOc1cc(C(=O)C(CO)Oc2c(OC)cccc2OC)cc(OC)c1OC(=O)c1ccccc1
InChIInChI=1S/C26H26O9/c1-30-18-11-8-12-19(31-2)24(18)34-22(15-27)23(28)17-13-20(32-3)25(21(14-17)33-4)35-26(29)16-9-6-5-7-10-16/h5-14,22,27H,15H2,1-4H3
InChIKeyYJJYGOTYXAJWRL-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.56
Rot. Bonds11

About [4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate

[4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate (PubChem CID 100998359) has the molecular formula C26H26O9 and a molecular weight of 482.49 g/mol. Its IUPAC name is [4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate
PubChem CID100998359
Molecular FormulaC26H26O9
Molecular Weight482.49 g/mol
Exact Mass482.16
IUPAC Name[4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate
SMILESCOc1cc(C(=O)C(CO)Oc2c(OC)cccc2OC)cc(OC)c1OC(=O)c1ccccc1
InChIInChI=1S/C26H26O9/c1-30-18-11-8-12-19(31-2)24(18)34-22(15-27)23(28)17-13-20(32-3)25(21(14-17)33-4)35-26(29)16-9-6-5-7-10-16/h5-14,22,27H,15H2,1-4H3
InChIKeyYJJYGOTYXAJWRL-UHFFFAOYSA-N
XLogP3.56
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
1-(3,5-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propan-1-one
CID 102579597
(2,6-dimethoxyphenyl) 4-phenoxybenzoate
CID 7934769
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
3-hydroxy-1-(3-methoxy-4-methylphenyl)-2-(2-methoxyphenoxy)propan-1-one
CID 130466516
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
[4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate
CID 138636350
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031
[4-(furan-2-yl)-2,6-dimethoxyphenyl] benzoate
CID 58431996
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
(1R,2S)-2-(2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diol
CID 14135965
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate?
The IUPAC name of [4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate (CID 100998359) is [4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate.
What is the SMILES notation for [4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate?
The canonical SMILES for [4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate is COc1cc(C(=O)C(CO)Oc2c(OC)cccc2OC)cc(OC)c1OC(=O)c1ccccc1.
What is the InChIKey of [4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate?
The InChIKey is YJJYGOTYXAJWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O9/c1-30-18-11-8-12-19(31-2)24(18)34-22(15-27)23(28)17-13-20(32-3)25(21(14-17)33-4)35-26(29)16-9-6-5-7-10-16/h5-14,22,27H,15H2,1-4H3.
What are the key properties of [4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate?
[4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate has a molecular weight of 482.49 g/mol, XLogP of 3.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate is sourced from PubChem (CID 100998359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).