3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid

C34H30O8 — CID 163249805

IUPAC3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccccc1C1C(C(=O)O)C(c2ccccc2OC)C1C(=O)Oc1cccc(-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C34H30O8/c1-38-25-12-5-3-10-23(25)29-31(33(35)36)30(24-11-4-6-13-26(24)39-2)32(29)34(37)42-22-9-7-8-20(18-22)21-14-15-27-28(19-21)41-17-16-40-27/h3-15,18-19,29-32H,16-17H2,1-2H3,(H,35,36)
InChIKeyGRZABZBMJJJUPM-UHFFFAOYSA-N
MW566.61 g/mol
LogP5.95
Rot. Bonds8

About 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid

3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 163249805) has the molecular formula C34H30O8 and a molecular weight of 566.61 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID163249805
Molecular FormulaC34H30O8
Molecular Weight566.61 g/mol
Exact Mass566.19
IUPAC Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccccc1C1C(C(=O)O)C(c2ccccc2OC)C1C(=O)Oc1cccc(-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C34H30O8/c1-38-25-12-5-3-10-23(25)29-31(33(35)36)30(24-11-4-6-13-26(24)39-2)32(29)34(37)42-22-9-7-8-20(18-22)21-14-15-27-28(19-21)41-17-16-40-27/h3-15,18-19,29-32H,16-17H2,1-2H3,(H,35,36)
InChIKeyGRZABZBMJJJUPM-UHFFFAOYSA-N
XLogP5.95
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 163249776
3-[(R)-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,2R,3S)-2-carboxy-4-[3-(4-fluorophenyl)phenoxy]carbonyl-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]-hydroxymethyl]-2-[4-[3-[3-carboxy-2,4-bis(2-methoxyphenyl)cyclobutanecarbonyl]oxy-5-(2,3-dihydro-1,4-benzodioxin-5-yl)phenyl]-2-methoxyphenyl]-4-(2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 170389550
(2S)-3-[3-(1,3-benzodioxol-5-yl)-5-[3-[(1S,3S)-2-carboxy-4-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-3-(2-methoxyphenyl)cyclobutyl]-4-methoxyphenyl]phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 167007110
(2R)-3-(2,3-dihydro-1H-inden-2-yloxycarbonyl)-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 163249705
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]propanamide
CID 95188787
trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid
CID 167007858
2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenoxy]benzoic acid
CID 166402847
6-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 57422331
(1S,2S,3R)-2-(2-methoxyphenyl)-3-naphthalen-1-yloxycarbonylcyclobutane-1-carboxylic acid
CID 163249674
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 4553374
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]ethanone
CID 110631942
(3-methylphenyl) 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 18272301

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid (CID 163249805) is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid is COc1ccccc1C1C(C(=O)O)C(c2ccccc2OC)C1C(=O)Oc1cccc(-c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is GRZABZBMJJJUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O8/c1-38-25-12-5-3-10-23(25)29-31(33(35)36)30(24-11-4-6-13-26(24)39-2)32(29)34(37)42-22-9-7-8-20(18-22)21-14-15-27-28(19-21)41-17-16-40-27/h3-15,18-19,29-32H,16-17H2,1-2H3,(H,35,36).
What are the key properties of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid?
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 566.61 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 163249805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).