4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid

C19H14N2O5 — CID 2118965

IUPAC4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H14N2O5/c20-11-14(9-12-1-6-16-17(10-12)26-8-7-25-16)18(22)21-15-4-2-13(3-5-15)19(23)24/h1-6,9-10H,7-8H2,(H,21,22)(H,23,24)/b14-9+
InChIKeyWYVXWZNQJXMDPS-NTEUORMPSA-N
MW350.33 g/mol
LogP2.70
Rot. Bonds4

About 4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid

4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 2118965) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID2118965
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H14N2O5/c20-11-14(9-12-1-6-16-17(10-12)26-8-7-25-16)18(22)21-15-4-2-13(3-5-15)19(23)24/h1-6,9-10H,7-8H2,(H,21,22)(H,23,24)/b14-9+
InChIKeyWYVXWZNQJXMDPS-NTEUORMPSA-N
XLogP2.70
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 4809597
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6214101
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
N-(3-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7044224
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)prop-2-enamide
CID 2713584
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 20986608
4-[[(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]benzoic acid
CID 6148313
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 6286554

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid (CID 2118965) is 4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid is N#C/C(=C\c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is WYVXWZNQJXMDPS-NTEUORMPSA-N. The full InChI is InChI=1S/C19H14N2O5/c20-11-14(9-12-1-6-16-17(10-12)26-8-7-25-16)18(22)21-15-4-2-13(3-5-15)19(23)24/h1-6,9-10H,7-8H2,(H,21,22)(H,23,24)/b14-9+.
What are the key properties of 4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid?
4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 350.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2118965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).