bis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide)

C32H34N2O12 — CID 139194412

IUPACbis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide)
SMILESCCOc1ccccc1C(N)=O.CCOc1ccccc1C(N)=O.O=C(O)c1cc(O)ccc1O.O=C(O)c1cc(O)ccc1O
InChIInChI=1S/2C9H11NO2.2C7H6O4/c2*1-2-12-8-6-4-3-5-7(8)9(10)11;2*8-4-1-2-6(9)5(3-4)7(10)11/h2*3-6H,2H2,1H3,(H2,10,11);2*1-3,8-9H,(H,10,11)
InChIKeySFOWZYVIASBBRS-UHFFFAOYSA-N
MW638.63 g/mol
LogP3.96
Rot. Bonds8

About bis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide)

bis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide) (PubChem CID 139194412) has the molecular formula C32H34N2O12 and a molecular weight of 638.63 g/mol. Its IUPAC name is bis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide).

Molecular Properties

Compound Namebis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide)
PubChem CID139194412
Molecular FormulaC32H34N2O12
Molecular Weight638.63 g/mol
Exact Mass638.21
IUPAC Namebis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide)
SMILESCCOc1ccccc1C(N)=O.CCOc1ccccc1C(N)=O.O=C(O)c1cc(O)ccc1O.O=C(O)c1cc(O)ccc1O
InChIInChI=1S/2C9H11NO2.2C7H6O4/c2*1-2-12-8-6-4-3-5-7(8)9(10)11;2*8-4-1-2-6(9)5(3-4)7(10)11/h2*3-6H,2H2,1H3,(H2,10,11);2*1-3,8-9H,(H,10,11)
InChIKeySFOWZYVIASBBRS-UHFFFAOYSA-N
XLogP3.96
TPSA260.16 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.63
LogP ≤ 53.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxybenzoic acid;zinc
CID 172723273
potassium;2-ethoxybenzoic acid;hydride
CID 175278645
2,5-dihydroxybenzoic acid;methanol
CID 174970806
2-amino-3-ethoxybenzamide
CID 70121071
(2-carbamoylphenyl) acetate;2-hydroxybenzoic acid
CID 6453966
2,5-dihydroxybenzoic acid;dihydrate
CID 140769659
3-ethoxy-2-hydroxybenzoic acid
CID 13026922
2-ethoxybenzenecarboperoxoic acid
CID 22314606
2,5-dihydroxybenzamide;octane
CID 68597102
strontium;2,5-dihydroxybenzoic acid;hydride
CID 173389066
2-(2-ethoxyanilino)benzoic acid
CID 726510
5-hydroxy-2-[(2-hydroxyphenoxy)methyl]benzoic acid
CID 117221103

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide)?
The IUPAC name of bis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide) (CID 139194412) is bis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide).
What is the SMILES notation for bis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide)?
The canonical SMILES for bis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide) is CCOc1ccccc1C(N)=O.CCOc1ccccc1C(N)=O.O=C(O)c1cc(O)ccc1O.O=C(O)c1cc(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide)?
The InChIKey is SFOWZYVIASBBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11NO2.2C7H6O4/c2*1-2-12-8-6-4-3-5-7(8)9(10)11;2*8-4-1-2-6(9)5(3-4)7(10)11/h2*3-6H,2H2,1H3,(H2,10,11);2*1-3,8-9H,(H,10,11).
What are the key properties of bis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide)?
bis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide) has a molecular weight of 638.63 g/mol, XLogP of 3.96, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dihydroxybenzoic acid);bis(2-ethoxybenzamide) is sourced from PubChem (CID 139194412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).