4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol

C28H22O10 — CID 68923390

IUPAC4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol
SMILESO=C(O)c1ccc(OC(=O)c2ccc3cc(OC(=O)c4ccc(C(=O)O)cc4)ccc3c2)cc1.OCCO
InChIInChI=1S/C26H16O8.C2H6O2/c27-23(28)15-1-3-17(4-2-15)25(31)34-22-12-9-18-13-20(6-5-19(18)14-22)26(32)33-21-10-7-16(8-11-21)24(29)30;3-1-2-4/h1-14H,(H,27,28)(H,29,30);3-4H,1-2H2
InChIKeyJQHVYNSTAZIXTJ-UHFFFAOYSA-N
MW518.47 g/mol
LogP3.65
Rot. Bonds7

About 4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol

4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol (PubChem CID 68923390) has the molecular formula C28H22O10 and a molecular weight of 518.47 g/mol. Its IUPAC name is 4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol.

Molecular Properties

Compound Name4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol
PubChem CID68923390
Molecular FormulaC28H22O10
Molecular Weight518.47 g/mol
Exact Mass518.12
IUPAC Name4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol
SMILESO=C(O)c1ccc(OC(=O)c2ccc3cc(OC(=O)c4ccc(C(=O)O)cc4)ccc3c2)cc1.OCCO
InChIInChI=1S/C26H16O8.C2H6O2/c27-23(28)15-1-3-17(4-2-15)25(31)34-22-12-9-18-13-20(6-5-19(18)14-22)26(32)33-21-10-7-16(8-11-21)24(29)30;3-1-2-4/h1-14H,(H,27,28)(H,29,30);3-4H,1-2H2
InChIKeyJQHVYNSTAZIXTJ-UHFFFAOYSA-N
XLogP3.65
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid
CID 90113672
4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid
CID 69304710
4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid
CID 89257139
2-(4-benzoyloxyphenyl)ethyl 6-benzoyloxynaphthalene-2-carboxylate
CID 142376943
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
4-(3,5-dichlorobenzoyl)oxybenzoic acid
CID 54854175

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol?
The IUPAC name of 4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol (CID 68923390) is 4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol.
What is the SMILES notation for 4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol?
The canonical SMILES for 4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol is O=C(O)c1ccc(OC(=O)c2ccc3cc(OC(=O)c4ccc(C(=O)O)cc4)ccc3c2)cc1.OCCO.
What is the InChIKey of 4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol?
The InChIKey is JQHVYNSTAZIXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O8.C2H6O2/c27-23(28)15-1-3-17(4-2-15)25(31)34-22-12-9-18-13-20(6-5-19(18)14-22)26(32)33-21-10-7-16(8-11-21)24(29)30;3-1-2-4/h1-14H,(H,27,28)(H,29,30);3-4H,1-2H2.
What are the key properties of 4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol?
4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol has a molecular weight of 518.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol is sourced from PubChem (CID 68923390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).