2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

C23H20O6 — CID 22687460

IUPAC2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESO=C(O)C1Oc2ccccc2OC1c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C23H20O6/c24-23(25)22-21(28-19-8-4-5-9-20(19)29-22)16-10-12-18(13-11-16)27-15-14-26-17-6-2-1-3-7-17/h1-13,21-22H,14-15H2,(H,24,25)
InChIKeyTUOJOMYTQFXEBQ-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.11
Rot. Bonds7

About 2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 22687460) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID22687460
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESO=C(O)C1Oc2ccccc2OC1c1ccc(OCCOc2ccccc2)cc1
InChIInChI=1S/C23H20O6/c24-23(25)22-21(28-19-8-4-5-9-20(19)29-22)16-10-12-18(13-11-16)27-15-14-26-17-6-2-1-3-7-17/h1-13,21-22H,14-15H2,(H,24,25)
InChIKeyTUOJOMYTQFXEBQ-UHFFFAOYSA-N
XLogP4.11
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20993194
(2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 10400920
2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20988511
2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20994313
2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 22682562
2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20984567
2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 139665930
sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 23688231
2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20988612
5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 90123803
2-phenoxyethyl hypobromite
CID 139931807
N,N-dimethyl-4-(2-phenoxyethoxy)benzamide
CID 28639806

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 22687460) is 2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is O=C(O)C1Oc2ccccc2OC1c1ccc(OCCOc2ccccc2)cc1.
What is the InChIKey of 2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is TUOJOMYTQFXEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O6/c24-23(25)22-21(28-19-8-4-5-9-20(19)29-22)16-10-12-18(13-11-16)27-15-14-26-17-6-2-1-3-7-17/h1-13,21-22H,14-15H2,(H,24,25).
What are the key properties of 2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 22687460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).