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

C24H22O5 — CID 20988612

IUPAC2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESO=C(O)C1Oc2ccccc2OC1c1ccccc1OCCCc1ccccc1
InChIInChI=1S/C24H22O5/c25-24(26)23-22(28-20-14-6-7-15-21(20)29-23)18-12-4-5-13-19(18)27-16-8-11-17-9-2-1-3-10-17/h1-7,9-10,12-15,22-23H,8,11,16H2,(H,25,26)
InChIKeyBESFVLYOFANIIJ-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.66
Rot. Bonds7

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

2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 20988612) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID20988612
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Name2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESO=C(O)C1Oc2ccccc2OC1c1ccccc1OCCCc1ccccc1
InChIInChI=1S/C24H22O5/c25-24(26)23-22(28-20-14-6-7-15-21(20)29-23)18-12-4-5-13-19(18)27-16-8-11-17-9-2-1-3-10-17/h1-7,9-10,12-15,22-23H,8,11,16H2,(H,25,26)
InChIKeyBESFVLYOFANIIJ-UHFFFAOYSA-N
XLogP4.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[2-(3-phenylpropoxy)phenyl]decanediamide
CID 17131518
2-[[2-(3-phenylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17131410
4-(3-phenylpropoxy)-2,3-dihydro-1H-inden-1-ol
CID 63091389
2-[2-(3-phenylpropoxy)anilino]-N,N-dipropylacetamide
CID 54827103
2-(methylamino)-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 54820711
4-fluoro-2-(3-phenylpropoxy)benzoic acid
CID 107014329
2-[[2-(3-phenylpropoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20989800
5-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]pentanoic acid
CID 82151546
(2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 10400920
2,6-bis(5-phenylpentoxy)phenol
CID 57224356
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 20988612) is 2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is O=C(O)C1Oc2ccccc2OC1c1ccccc1OCCCc1ccccc1.
What is the InChIKey of 2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is BESFVLYOFANIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c25-24(26)23-22(28-20-14-6-7-15-21(20)29-23)18-12-4-5-13-19(18)27-16-8-11-17-9-2-1-3-10-17/h1-7,9-10,12-15,22-23H,8,11,16H2,(H,25,26).
What are the key properties of 2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 20988612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).