4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone

C48H44O20 — CID 158854512

IUPAC4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone
SMILESC#CCOc1cc(C(=O)CO)ccc1C(=O)CO.C#CCOc1cc(C(=O)CO)ccc1C(=O)CO.C#CCOc1cc(C(=O)O)ccc1C(=O)CO.O=C(CO)c1ccc(C(=O)CO)c(O)c1
InChIInChI=1S/2C13H12O5.C12H10O5.C10H10O5/c2*1-2-5-18-13-6-9(11(16)7-14)3-4-10(13)12(17)8-15;1-2-5-17-11-6-8(12(15)16)3-4-9(11)10(14)7-13;11-4-9(14)6-1-2-7(8(13)3-6)10(15)5-12/h2*1,3-4,6,14-15H,5,7-8H2;1,3-4,6,13H,5,7H2,(H,15,16);1-3,11-13H,4-5H2
InChIKeyIZWHWMLOBHFVEV-UHFFFAOYSA-N
MW940.86 g/mol
LogP0.41
Rot. Bonds21

About 4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone

4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone (PubChem CID 158854512) has the molecular formula C48H44O20 and a molecular weight of 940.86 g/mol. Its IUPAC name is 4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone.

Molecular Properties

Compound Name4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone
PubChem CID158854512
Molecular FormulaC48H44O20
Molecular Weight940.86 g/mol
Exact Mass940.24
IUPAC Name4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone
SMILESC#CCOc1cc(C(=O)CO)ccc1C(=O)CO.C#CCOc1cc(C(=O)CO)ccc1C(=O)CO.C#CCOc1cc(C(=O)O)ccc1C(=O)CO.O=C(CO)c1ccc(C(=O)CO)c(O)c1
InChIInChI=1S/2C13H12O5.C12H10O5.C10H10O5/c2*1-2-5-18-13-6-9(11(16)7-14)3-4-10(13)12(17)8-15;1-2-5-17-11-6-8(12(15)16)3-4-9(11)10(14)7-13;11-4-9(14)6-1-2-7(8(13)3-6)10(15)5-12/h2*1,3-4,6,14-15H,5,7-8H2;1,3-4,6,13H,5,7H2,(H,15,16);1-3,11-13H,4-5H2
InChIKeyIZWHWMLOBHFVEV-UHFFFAOYSA-N
XLogP0.41
TPSA346.32 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.86
LogP ≤ 50.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone?
The IUPAC name of 4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone (CID 158854512) is 4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone.
What is the SMILES notation for 4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone?
The canonical SMILES for 4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone is C#CCOc1cc(C(=O)CO)ccc1C(=O)CO.C#CCOc1cc(C(=O)CO)ccc1C(=O)CO.C#CCOc1cc(C(=O)O)ccc1C(=O)CO.O=C(CO)c1ccc(C(=O)CO)c(O)c1.
What is the InChIKey of 4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone?
The InChIKey is IZWHWMLOBHFVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12O5.C12H10O5.C10H10O5/c2*1-2-5-18-13-6-9(11(16)7-14)3-4-10(13)12(17)8-15;1-2-5-17-11-6-8(12(15)16)3-4-9(11)10(14)7-13;11-4-9(14)6-1-2-7(8(13)3-6)10(15)5-12/h2*1,3-4,6,14-15H,5,7-8H2;1,3-4,6,13H,5,7H2,(H,15,16);1-3,11-13H,4-5H2.
What are the key properties of 4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone?
4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone has a molecular weight of 940.86 g/mol, XLogP of 0.41, 21 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyacetyl)-3-prop-2-ynoxybenzoic acid;bis(2-hydroxy-1-[4-(2-hydroxyacetyl)-3-prop-2-ynoxyphenyl]ethanone);2-hydroxy-1-[3-hydroxy-4-(2-hydroxyacetyl)phenyl]ethanone is sourced from PubChem (CID 158854512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).