(2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

C16H14O4 — CID 10400920

IUPAC(2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCc1ccc([C@@H]2Oc3ccccc3O[C@@H]2C(=O)O)cc1
InChIInChI=1S/C16H14O4/c1-10-6-8-11(9-7-10)14-15(16(17)18)20-13-5-3-2-4-12(13)19-14/h2-9,14-15H,1H3,(H,17,18)/t14-,15-/m0/s1
InChIKeyIMEOOEHKUOMZBN-GJZGRUSLSA-N
MW270.28 g/mol
LogP2.96
Rot. Bonds2

About (2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

(2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 10400920) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID10400920
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCc1ccc([C@@H]2Oc3ccccc3O[C@@H]2C(=O)O)cc1
InChIInChI=1S/C16H14O4/c1-10-6-8-11(9-7-10)14-15(16(17)18)20-13-5-3-2-4-12(13)19-14/h2-9,14-15H,1H3,(H,17,18)/t14-,15-/m0/s1
InChIKeyIMEOOEHKUOMZBN-GJZGRUSLSA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20991982
2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 22687460
2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20988511
3-(4-methylphenyl)oxirane-2-carboxylic acid
CID 15225103
2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20988714
sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 23688231
2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20993194
2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 139665930
2-(3-butoxy-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20994313
2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 22682562
2-(3-methoxy-4-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20984567
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 10400920) is (2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is Cc1ccc([C@@H]2Oc3ccccc3O[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is IMEOOEHKUOMZBN-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H14O4/c1-10-6-8-11(9-7-10)14-15(16(17)18)20-13-5-3-2-4-12(13)19-14/h2-9,14-15H,1H3,(H,17,18)/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
(2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 10400920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).