ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)

C23H22O9 — CID 162068565

IUPACethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
SMILESCCOC(=O)c1ccc(O)cc1.O=C(O)c1ccc(O)cc1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C9H10O3.2C7H6O3/c1-2-12-9(11)7-3-5-8(10)6-4-7;2*8-6-3-1-5(2-4-6)7(9)10/h3-6,10H,2H2,1H3;2*1-4,8H,(H,9,10)
InChIKeyZATRZVFPWPGUGQ-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.75
Rot. Bonds4

About ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)

ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid) (PubChem CID 162068565) has the molecular formula C23H22O9 and a molecular weight of 442.42 g/mol. Its IUPAC name is ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid).

Molecular Properties

Compound Nameethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
PubChem CID162068565
Molecular FormulaC23H22O9
Molecular Weight442.42 g/mol
Exact Mass442.13
IUPAC Nameethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
SMILESCCOC(=O)c1ccc(O)cc1.O=C(O)c1ccc(O)cc1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C9H10O3.2C7H6O3/c1-2-12-9(11)7-3-5-8(10)6-4-7;2*8-6-3-1-5(2-4-6)7(9)10/h3-6,10H,2H2,1H3;2*1-4,8H,(H,9,10)
InChIKeyZATRZVFPWPGUGQ-UHFFFAOYSA-N
XLogP3.75
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(4-hydroxyphenyl)sulfanylbenzoate
CID 91879838
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
ethyl 4-hydroxybenzoate;propane-1,2,3-triol
CID 158935793
ethyl 4-hydroxybenzoate;propylbenzene
CID 174891390
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
4-ethylphenol;4-hydroxybenzoic acid
CID 158740772
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
4-propylbenzoic acid;propyl 4-hydroxybenzoate
CID 158237935
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
4-hydroxy(11C)benzoic acid
CID 11275035

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)?
The IUPAC name of ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid) (CID 162068565) is ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid).
What is the SMILES notation for ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)?
The canonical SMILES for ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid) is CCOC(=O)c1ccc(O)cc1.O=C(O)c1ccc(O)cc1.O=C(O)c1ccc(O)cc1.
What is the InChIKey of ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)?
The InChIKey is ZATRZVFPWPGUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.2C7H6O3/c1-2-12-9(11)7-3-5-8(10)6-4-7;2*8-6-3-1-5(2-4-6)7(9)10/h3-6,10H,2H2,1H3;2*1-4,8H,(H,9,10).
What are the key properties of ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)?
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid) has a molecular weight of 442.42 g/mol, XLogP of 3.75, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid) is sourced from PubChem (CID 162068565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).