ethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate

C26H26O8 — CID 175788176

IUPACethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(-c2cc(OC)c(-c3ccc(C(=O)OCC)c(O)c3)cc2OC)cc1O
InChIInChI=1S/C26H26O8/c1-5-33-25(29)17-9-7-15(11-21(17)27)19-13-24(32-4)20(14-23(19)31-3)16-8-10-18(22(28)12-16)26(30)34-6-2/h7-14,27-28H,5-6H2,1-4H3
InChIKeyXYOASKFXHQYAAI-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.80
Rot. Bonds8

About ethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate

ethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate (PubChem CID 175788176) has the molecular formula C26H26O8 and a molecular weight of 466.49 g/mol. Its IUPAC name is ethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate
PubChem CID175788176
Molecular FormulaC26H26O8
Molecular Weight466.49 g/mol
Exact Mass466.16
IUPAC Nameethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(-c2cc(OC)c(-c3ccc(C(=O)OCC)c(O)c3)cc2OC)cc1O
InChIInChI=1S/C26H26O8/c1-5-33-25(29)17-9-7-15(11-21(17)27)19-13-24(32-4)20(14-23(19)31-3)16-8-10-18(22(28)12-16)26(30)34-6-2/h7-14,27-28H,5-6H2,1-4H3
InChIKeyXYOASKFXHQYAAI-UHFFFAOYSA-N
XLogP4.80
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-hydroxy-4-(3,4,5-trimethoxyphenyl)benzoate
CID 51042654
ethyl 4-(4-fluorophenyl)-2-hydroxybenzoate
CID 125477835
ethyl 2-hydroxy-4-[2-(trifluoromethoxy)phenyl]benzoate
CID 134633108
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
4-(4-ethoxycarbonyl-3-fluorophenyl)-3-methoxybenzoic acid
CID 53228416
ethyl 4-ethylsulfanyl-2-methoxybenzoate
CID 91876131
ethyl 4-acetamido-2-hydroxybenzoate
CID 11665741
ethyl 4-ethylsulfanyl-2-hydroxybenzoate
CID 91876432
2-(4-ethoxycarbonyl-3-hydroxyphenyl)acetic acid
CID 21261764
ethyl 5-amino-2-methoxybenzoate
CID 22180184
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate?
The IUPAC name of ethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate (CID 175788176) is ethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate?
The canonical SMILES for ethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate is CCOC(=O)c1ccc(-c2cc(OC)c(-c3ccc(C(=O)OCC)c(O)c3)cc2OC)cc1O.
What is the InChIKey of ethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate?
The InChIKey is XYOASKFXHQYAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O8/c1-5-33-25(29)17-9-7-15(11-21(17)27)19-13-24(32-4)20(14-23(19)31-3)16-8-10-18(22(28)12-16)26(30)34-6-2/h7-14,27-28H,5-6H2,1-4H3.
What are the key properties of ethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate?
ethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate has a molecular weight of 466.49 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-ethoxycarbonyl-3-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-hydroxybenzoate is sourced from PubChem (CID 175788176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).