2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

C21H24O6 — CID 20984567

IUPAC2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCCCCCOc1ccc(C2Oc3ccccc3OC2C(=O)O)cc1OC
InChIInChI=1S/C21H24O6/c1-3-4-7-12-25-15-11-10-14(13-18(15)24-2)19-20(21(22)23)27-17-9-6-5-8-16(17)26-19/h5-6,8-11,13,19-20H,3-4,7,12H2,1-2H3,(H,22,23)
InChIKeyOSRARNPAYDETTG-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.23
Rot. Bonds8

About 2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 20984567) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID20984567
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCCCCCOc1ccc(C2Oc3ccccc3OC2C(=O)O)cc1OC
InChIInChI=1S/C21H24O6/c1-3-4-7-12-25-15-11-10-14(13-18(15)24-2)19-20(21(22)23)27-17-9-6-5-8-16(17)26-19/h5-6,8-11,13,19-20H,3-4,7,12H2,1-2H3,(H,22,23)
InChIKeyOSRARNPAYDETTG-UHFFFAOYSA-N
XLogP4.23
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.23
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-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20994313
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
4-butoxy-N-ethyl-3-methoxy-N-phenylbenzamide
CID 134028659
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
benzyl (4S)-4-(4-hexoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 35576089
2-[5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20991969
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 20984567) is 2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is CCCCCOc1ccc(C2Oc3ccccc3OC2C(=O)O)cc1OC.
What is the InChIKey of 2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is OSRARNPAYDETTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-3-4-7-12-25-15-11-10-14(13-18(15)24-2)19-20(21(22)23)27-17-9-6-5-8-16(17)26-19/h5-6,8-11,13,19-20H,3-4,7,12H2,1-2H3,(H,22,23).
What are the key properties of 2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 20984567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).