trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid

C26H22O6 — CID 167007858

IUPACtrans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid
SMILESC[C@@H]1C(C(=O)O)C(c2ccccc2)[C@@H]1C(=O)Oc1ccccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H22O6/c1-15-22(25(27)28)24(16-7-3-2-4-8-16)23(15)26(29)32-19-10-6-5-9-18(19)17-11-12-20-21(13-17)31-14-30-20/h2-13,15,22-24H,14H2,1H3,(H,27,28)/t15-,22?,23-,24?/m1/s1
InChIKeyZGIJZFUUUHPBFN-MABQZBNFSA-N
MW430.46 g/mol
LogP4.74
Rot. Bonds5

About trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid

trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid (PubChem CID 167007858) has the molecular formula C26H22O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid
PubChem CID167007858
Molecular FormulaC26H22O6
Molecular Weight430.46 g/mol
Exact Mass430.14
IUPAC Nametrans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid
SMILESC[C@@H]1C(C(=O)O)C(c2ccccc2)[C@@H]1C(=O)Oc1ccccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H22O6/c1-15-22(25(27)28)24(16-7-3-2-4-8-16)23(15)26(29)32-19-10-6-5-9-18(19)17-11-12-20-21(13-17)31-14-30-20/h2-13,15,22-24H,14H2,1H3,(H,27,28)/t15-,22?,23-,24?/m1/s1
InChIKeyZGIJZFUUUHPBFN-MABQZBNFSA-N
XLogP4.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(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
trans-(2S,4S)-3-[2-(4-isocyanophenyl)phenoxy]carbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 170520694
(1R,2S,3R,4S)-3-(4-ethynylphenoxy)carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid
CID 130428367
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]carbonyl-2,4-bis(2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 163249805
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 83481885
2-(1,3-benzodioxol-5-yl)benzoate
CID 7022485
1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
CID 8766460
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid
CID 167810610
(2R)-3-naphthalen-1-yloxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 158508632
2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid
CID 70125837

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid (CID 167007858) is trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid is C[C@@H]1C(C(=O)O)C(c2ccccc2)[C@@H]1C(=O)Oc1ccccc1-c1ccc2c(c1)OCO2.
What is the InChIKey of trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid?
The InChIKey is ZGIJZFUUUHPBFN-MABQZBNFSA-N. The full InChI is InChI=1S/C26H22O6/c1-15-22(25(27)28)24(16-7-3-2-4-8-16)23(15)26(29)32-19-10-6-5-9-18(19)17-11-12-20-21(13-17)31-14-30-20/h2-13,15,22-24H,14H2,1H3,(H,27,28)/t15-,22?,23-,24?/m1/s1.
What are the key properties of trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid?
trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid has a molecular weight of 430.46 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-[2-(1,3-benzodioxol-5-yl)phenoxy]carbonyl-2-methyl-4-phenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 167007858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).