N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide

C23H17FN2O4 — CID 6219773

IUPACN-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H17FN2O4/c24-16-5-3-4-15(12-16)8-11-22(27)26-19-7-2-1-6-18(19)23(28)25-17-9-10-20-21(13-17)30-14-29-20/h1-13H,14H2,(H,25,28)(H,26,27)/b11-8+
InChIKeyZKTZFIYEDBGJHI-DHZHZOJOSA-N
MW404.40 g/mol
LogP4.46
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide

N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 6219773) has the molecular formula C23H17FN2O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
PubChem CID6219773
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H17FN2O4/c24-16-5-3-4-15(12-16)8-11-22(27)26-19-7-2-1-6-18(19)23(28)25-17-9-10-20-21(13-17)30-14-29-20/h1-13H,14H2,(H,25,28)(H,26,27)/b11-8+
InChIKeyZKTZFIYEDBGJHI-DHZHZOJOSA-N
XLogP4.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 8873846
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 1293525
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-(2-methylpropyl)benzamide
CID 3876341
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-cyclohexylbenzamide
CID 1286179
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 46797275
N-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 2336815
N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 34979188
methyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-2-methylbenzoate
CID 40616237
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 34762755

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide (CID 6219773) is N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide is O=C(/C=C/c1cccc(F)c1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is ZKTZFIYEDBGJHI-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H17FN2O4/c24-16-5-3-4-15(12-16)8-11-22(27)26-19-7-2-1-6-18(19)23(28)25-17-9-10-20-21(13-17)30-14-29-20/h1-13H,14H2,(H,25,28)(H,26,27)/b11-8+.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide?
N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 404.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 6219773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).