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

C18H18O7 — CID 139665930

IUPAC2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCOCOc1ccc(C2Oc3ccccc3OC2C(=O)O)cc1OC
InChIInChI=1S/C18H18O7/c1-21-10-23-12-8-7-11(9-15(12)22-2)16-17(18(19)20)25-14-6-4-3-5-13(14)24-16/h3-9,16-17H,10H2,1-2H3,(H,19,20)
InChIKeyKGSXYQQPPORTSM-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.64
Rot. Bonds6

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

2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 139665930) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID139665930
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCOCOc1ccc(C2Oc3ccccc3OC2C(=O)O)cc1OC
InChIInChI=1S/C18H18O7/c1-21-10-23-12-8-7-11(9-15(12)22-2)16-17(18(19)20)25-14-6-4-3-5-13(14)24-16/h3-9,16-17H,10H2,1-2H3,(H,19,20)
InChIKeyKGSXYQQPPORTSM-UHFFFAOYSA-N
XLogP2.64
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 139665930) is 2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is COCOc1ccc(C2Oc3ccccc3OC2C(=O)O)cc1OC.
What is the InChIKey of 2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is KGSXYQQPPORTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-21-10-23-12-8-7-11(9-15(12)22-2)16-17(18(19)20)25-14-6-4-3-5-13(14)24-16/h3-9,16-17H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 139665930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).