2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid

C18H17NO6 — CID 108797614

IUPAC2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H17NO6/c20-12-7-5-11(6-8-12)9-13(18(22)23)19-17(21)16-10-24-14-3-1-2-4-15(14)25-16/h1-8,13,16,20H,9-10H2,(H,19,21)(H,22,23)
InChIKeyLIWPQLGYZFALJE-UHFFFAOYSA-N
MW343.33 g/mol
LogP1.34
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid

2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 108797614) has the molecular formula C18H17NO6 and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID108797614
Molecular FormulaC18H17NO6
Molecular Weight343.33 g/mol
Exact Mass343.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H17NO6/c20-12-7-5-11(6-8-12)9-13(18(22)23)19-17(21)16-10-24-14-3-1-2-4-15(14)25-16/h1-8,13,16,20H,9-10H2,(H,19,21)(H,22,23)
InChIKeyLIWPQLGYZFALJE-UHFFFAOYSA-N
XLogP1.34
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71695129
(3S)-N-(dicyclopropylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30544549
N-(dicyclopropylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42940632
N-[1-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 55332219
(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
CID 62213856
(3R)-N-[(2S)-1-(3-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 29139180
(2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 167825475
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672108
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
3-(4-hydroxyphenyl)-2-(oxane-4-carbonylamino)propanoic acid
CID 43209785
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 108797614) is 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid is O=C(O)C(Cc1ccc(O)cc1)NC(=O)C1COc2ccccc2O1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is LIWPQLGYZFALJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c20-12-7-5-11(6-8-12)9-13(18(22)23)19-17(21)16-10-24-14-3-1-2-4-15(14)25-16/h1-8,13,16,20H,9-10H2,(H,19,21)(H,22,23).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid?
2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 343.33 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 108797614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).