2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid

C26H23ClO6 — CID 155549391

IUPAC2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid
SMILESO=C(O)CC1(c2ccc(OC[C@H]3COc4ccc(-c5ccc(Cl)cc5)cc4O3)cc2)COC1
InChIInChI=1S/C26H23ClO6/c27-20-6-1-17(2-7-20)18-3-10-23-24(11-18)33-22(14-32-23)13-31-21-8-4-19(5-9-21)26(12-25(28)29)15-30-16-26/h1-11,22H,12-16H2,(H,28,29)/t22-/m0/s1
InChIKeyQXCBOWROTROLJF-QFIPXVFZSA-N
MW466.92 g/mol
LogP4.97
Rot. Bonds7

About 2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid

2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid (PubChem CID 155549391) has the molecular formula C26H23ClO6 and a molecular weight of 466.92 g/mol. Its IUPAC name is 2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid
PubChem CID155549391
Molecular FormulaC26H23ClO6
Molecular Weight466.92 g/mol
Exact Mass466.12
IUPAC Name2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid
SMILESO=C(O)CC1(c2ccc(OC[C@H]3COc4ccc(-c5ccc(Cl)cc5)cc4O3)cc2)COC1
InChIInChI=1S/C26H23ClO6/c27-20-6-1-17(2-7-20)18-3-10-23-24(11-18)33-22(14-32-23)13-31-21-8-4-19(5-9-21)26(12-25(28)29)15-30-16-26/h1-11,22H,12-16H2,(H,28,29)/t22-/m0/s1
InChIKeyQXCBOWROTROLJF-QFIPXVFZSA-N
XLogP4.97
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid with MolForge

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Related Compounds

methyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]hex-4-ynoate
CID 149119945
ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate
CID 175220190
3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
CID 175212993
ethyl 2-[3-(4-chlorophenyl)oxetan-3-yl]acetate
CID 46204178
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyridine-3-carboxylic acid
CID 63850335
N-[3-(4-chlorophenyl)oxetan-3-yl]-4-(cyclopropylmethoxy)benzamide
CID 166401808
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)benzoic acid
CID 43214838
3-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655777
3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 90273101
2-[3-[[2-chloro-3-fluoro-4-[[(2S)-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]benzoyl]amino]-4-fluorophenyl]acetic acid
CID 66782565
(6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 134174574
[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane
CID 159919789

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The IUPAC name of 2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid (CID 155549391) is 2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The canonical SMILES for 2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid is O=C(O)CC1(c2ccc(OC[C@H]3COc4ccc(-c5ccc(Cl)cc5)cc4O3)cc2)COC1.
What is the InChIKey of 2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The InChIKey is QXCBOWROTROLJF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23ClO6/c27-20-6-1-17(2-7-20)18-3-10-23-24(11-18)33-22(14-32-23)13-31-21-8-4-19(5-9-21)26(12-25(28)29)15-30-16-26/h1-11,22H,12-16H2,(H,28,29)/t22-/m0/s1.
What are the key properties of 2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid?
2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid has a molecular weight of 466.92 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(3S)-6-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]oxetan-3-yl]acetic acid is sourced from PubChem (CID 155549391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).