2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

C20H22O6 — CID 20994313

IUPAC2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCCCCOc1cc(C2Oc3ccccc3OC2C(=O)O)ccc1OC
InChIInChI=1S/C20H22O6/c1-3-4-11-24-17-12-13(9-10-14(17)23-2)18-19(20(21)22)26-16-8-6-5-7-15(16)25-18/h5-10,12,18-19H,3-4,11H2,1-2H3,(H,21,22)
InChIKeyULBQPTMOPXWTNP-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.84
Rot. Bonds7

About 2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 20994313) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID20994313
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCCCCOc1cc(C2Oc3ccccc3OC2C(=O)O)ccc1OC
InChIInChI=1S/C20H22O6/c1-3-4-11-24-17-12-13(9-10-14(17)23-2)18-19(20(21)22)26-16-8-6-5-7-15(16)25-18/h5-10,12,18-19H,3-4,11H2,1-2H3,(H,21,22)
InChIKeyULBQPTMOPXWTNP-UHFFFAOYSA-N
XLogP3.84
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.84
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-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
2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 22687460
2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20988714
4-butoxy-N-ethyl-3-methoxy-N-phenylbenzamide
CID 134028659
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
(3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71260072
2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20991969
3-butoxy-4-methoxybenzoyl chloride
CID 15733507
N-[2-(benzenesulfinyl)ethyl]-3-butoxy-4-methoxy-N-methylbenzamide
CID 70827350
(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796489

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 20994313) is 2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is CCCCOc1cc(C2Oc3ccccc3OC2C(=O)O)ccc1OC.
What is the InChIKey of 2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is ULBQPTMOPXWTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-3-4-11-24-17-12-13(9-10-14(17)23-2)18-19(20(21)22)26-16-8-6-5-7-15(16)25-18/h5-10,12,18-19H,3-4,11H2,1-2H3,(H,21,22).
What are the key properties of 2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 20994313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).