2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid

C18H15NO6 — CID 4970883

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid
SMILESO=C(C=Cc1ccc2c(c1)OCCO2)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C18H15NO6/c20-12-3-4-14(13(10-12)18(22)23)19-17(21)6-2-11-1-5-15-16(9-11)25-8-7-24-15/h1-6,9-10,20H,7-8H2,(H,19,21)(H,22,23)
InChIKeyZOOYHTDHGDASSJ-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.51
Rot. Bonds4

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid (PubChem CID 4970883) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid
PubChem CID4970883
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid
SMILESO=C(C=Cc1ccc2c(c1)OCCO2)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C18H15NO6/c20-12-3-4-14(13(10-12)18(22)23)19-17(21)6-2-11-1-5-15-16(9-11)25-8-7-24-15/h1-6,9-10,20H,7-8H2,(H,19,21)(H,22,23)
InChIKeyZOOYHTDHGDASSJ-UHFFFAOYSA-N
XLogP2.51
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 89280749
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 35275643
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 17416575
N-cyclopropyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]benzamide
CID 75616751
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 51145488
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
N'-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzohydrazide
CID 9414776
4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 10335837
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9097940
5-hydroxy-2-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]benzoic acid
CID 76899890
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide
CID 87045571
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid (CID 4970883) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid is O=C(C=Cc1ccc2c(c1)OCCO2)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid?
The InChIKey is ZOOYHTDHGDASSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6/c20-12-3-4-14(13(10-12)18(22)23)19-17(21)6-2-11-1-5-15-16(9-11)25-8-7-24-15/h1-6,9-10,20H,7-8H2,(H,19,21)(H,22,23).
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid?
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid has a molecular weight of 341.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]-5-hydroxybenzoic acid is sourced from PubChem (CID 4970883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).