4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid

C38H26O10 — CID 69304710

IUPAC4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid
SMILESO=C(O)c1ccc(C(=O)Oc2ccc(-c3ccc(O)cc3)cc2)cc1.O=C(O)c1ccc(OC(=O)c2ccc3cc(O)ccc3c2)cc1
InChIInChI=1S/C20H14O5.C18H12O5/c21-17-9-5-13(6-10-17)14-7-11-18(12-8-14)25-20(24)16-3-1-15(2-4-16)19(22)23;19-15-6-3-12-9-14(2-1-13(12)10-15)18(22)23-16-7-4-11(5-8-16)17(20)21/h1-12,21H,(H,22,23);1-10,19H,(H,20,21)
InChIKeyNIOUUBOCJAYPEM-UHFFFAOYSA-N
MW642.62 g/mol
LogP7.44
Rot. Bonds7

About 4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid

4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid (PubChem CID 69304710) has the molecular formula C38H26O10 and a molecular weight of 642.62 g/mol. Its IUPAC name is 4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid.

Molecular Properties

Compound Name4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid
PubChem CID69304710
Molecular FormulaC38H26O10
Molecular Weight642.62 g/mol
Exact Mass642.15
IUPAC Name4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid
SMILESO=C(O)c1ccc(C(=O)Oc2ccc(-c3ccc(O)cc3)cc2)cc1.O=C(O)c1ccc(OC(=O)c2ccc3cc(O)ccc3c2)cc1
InChIInChI=1S/C20H14O5.C18H12O5/c21-17-9-5-13(6-10-17)14-7-11-18(12-8-14)25-20(24)16-3-1-15(2-4-16)19(22)23;19-15-6-3-12-9-14(2-1-13(12)10-15)18(22)23-16-7-4-11(5-8-16)17(20)21/h1-12,21H,(H,22,23);1-10,19H,(H,20,21)
InChIKeyNIOUUBOCJAYPEM-UHFFFAOYSA-N
XLogP7.44
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 57.44
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

4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid
CID 90113672
phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
4-[[4-[4-(4-hydroxyphenyl)phenoxy]carbonylphenyl]-diphenylsilyl]benzoic acid
CID 101414949
4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol
CID 68923390
[4-(6-hydroxynaphthalene-2-carbonyl)oxyphenyl] 6-methylnaphthalene-2-carboxylate
CID 89329145
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
[4-(4-acetyloxyphenyl)phenyl] 4-hydroxybenzoate
CID 143452404
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499
(4-hydroxyphenyl) 4-carboxyoxybenzoate
CID 126668327

Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid?
The IUPAC name of 4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid (CID 69304710) is 4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid.
What is the SMILES notation for 4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid?
The canonical SMILES for 4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid is O=C(O)c1ccc(C(=O)Oc2ccc(-c3ccc(O)cc3)cc2)cc1.O=C(O)c1ccc(OC(=O)c2ccc3cc(O)ccc3c2)cc1.
What is the InChIKey of 4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid?
The InChIKey is NIOUUBOCJAYPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O5.C18H12O5/c21-17-9-5-13(6-10-17)14-7-11-18(12-8-14)25-20(24)16-3-1-15(2-4-16)19(22)23;19-15-6-3-12-9-14(2-1-13(12)10-15)18(22)23-16-7-4-11(5-8-16)17(20)21/h1-12,21H,(H,22,23);1-10,19H,(H,20,21).
What are the key properties of 4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid?
4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid has a molecular weight of 642.62 g/mol, XLogP of 7.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid is sourced from PubChem (CID 69304710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).