4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid

C18H18O7 — CID 57119637

IUPAC4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)OCCOc2ccc(OCCO)cc2)cc1
InChIInChI=1S/C18H18O7/c19-9-10-23-15-5-7-16(8-6-15)24-11-12-25-18(22)14-3-1-13(2-4-14)17(20)21/h1-8,19H,9-12H2,(H,20,21)
InChIKeyNERHLKCNKAHYTA-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.99
Rot. Bonds9

About 4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid

4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid (PubChem CID 57119637) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid
PubChem CID57119637
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)OCCOc2ccc(OCCO)cc2)cc1
InChIInChI=1S/C18H18O7/c19-9-10-23-15-5-7-16(8-6-15)24-11-12-25-18(22)14-3-1-13(2-4-14)17(20)21/h1-8,19H,9-12H2,(H,20,21)
InChIKeyNERHLKCNKAHYTA-UHFFFAOYSA-N
XLogP1.99
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 4-(6-hydroxyhexoxy)benzoate
CID 126733121
4-[4-[4-[3-[4-[4-[4-(2-hydroxyethoxycarbonyl)benzoyl]oxybutanoyl]phenoxy]propoxycarbonyl]benzoyl]oxybutanoyl]benzoic acid
CID 154937105
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid
CID 157295694
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
4-hydroxybutyl 4-(2-bromoethoxy)benzoate
CID 101418992
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
2-(4-bromophenoxy)ethyl 4-aminobenzoate
CID 60643099
ethane-1,2-diol;4-hydroxybenzoic acid;2-(4-hydroxybenzoyl)oxyethyl 4-hydroxybenzoate;sulfuric acid
CID 157383932

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid?
The IUPAC name of 4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid (CID 57119637) is 4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid?
The canonical SMILES for 4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid is O=C(O)c1ccc(C(=O)OCCOc2ccc(OCCO)cc2)cc1.
What is the InChIKey of 4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid?
The InChIKey is NERHLKCNKAHYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c19-9-10-23-15-5-7-16(8-6-15)24-11-12-25-18(22)14-3-1-13(2-4-14)17(20)21/h1-8,19H,9-12H2,(H,20,21).
What are the key properties of 4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid?
4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid has a molecular weight of 346.34 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 57119637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).