ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid

C28H24O11 — CID 90113672

IUPACethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(OC(=O)c2ccc3cc(O)ccc3c2)cc1.OCCO
InChIInChI=1S/C18H12O5.C8H6O4.C2H6O2/c19-15-6-3-12-9-14(2-1-13(12)10-15)18(22)23-16-7-4-11(5-8-16)17(20)21;9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h1-10,19H,(H,20,21);1-4H,(H,9,10)(H,11,12);3-4H,1-2H2
InChIKeyJQEYLZZTRLQXSW-UHFFFAOYSA-N
MW536.49 g/mol
LogP3.52
Rot. Bonds6

About ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid

ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid (PubChem CID 90113672) has the molecular formula C28H24O11 and a molecular weight of 536.49 g/mol. Its IUPAC name is ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid.

Molecular Properties

Compound Nameethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid
PubChem CID90113672
Molecular FormulaC28H24O11
Molecular Weight536.49 g/mol
Exact Mass536.13
IUPAC Nameethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(OC(=O)c2ccc3cc(O)ccc3c2)cc1.OCCO
InChIInChI=1S/C18H12O5.C8H6O4.C2H6O2/c19-15-6-3-12-9-14(2-1-13(12)10-15)18(22)23-16-7-4-11(5-8-16)17(20)21;9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h1-10,19H,(H,20,21);1-4H,(H,9,10)(H,11,12);3-4H,1-2H2
InChIKeyJQEYLZZTRLQXSW-UHFFFAOYSA-N
XLogP3.52
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 53.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol
CID 68923390
4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid
CID 69304710
phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
[4-(6-hydroxynaphthalene-2-carbonyl)oxyphenyl] 6-methylnaphthalene-2-carboxylate
CID 89329145
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
actinium;6-hydroxynaphthalene-2-carboxylic acid
CID 59891781
4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
[4-[1-[2-[4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl] 6-hydroxynaphthalene-2-carboxylate
CID 118029962
4-(6-hydroxynaphthalene-1-carbonyl)oxybenzoic acid
CID 57085233
4-(4-hydroxy-2-methylbenzoyl)oxybenzoic acid
CID 23202389
(2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate
CID 146201354

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid?
The IUPAC name of ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid (CID 90113672) is ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid.
What is the SMILES notation for ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid?
The canonical SMILES for ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid is O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(OC(=O)c2ccc3cc(O)ccc3c2)cc1.OCCO.
What is the InChIKey of ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid?
The InChIKey is JQEYLZZTRLQXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O5.C8H6O4.C2H6O2/c19-15-6-3-12-9-14(2-1-13(12)10-15)18(22)23-16-7-4-11(5-8-16)17(20)21;9-7(10)5-1-2-6(4-3-5)8(11)12;3-1-2-4/h1-10,19H,(H,20,21);1-4H,(H,9,10)(H,11,12);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid?
ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid has a molecular weight of 536.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid is sourced from PubChem (CID 90113672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).