2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide

C21H16ClFN2O3 — CID 24563043

IUPAC2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(/C=C/c1c(F)cccc1Cl)Nc1ccccc1C(=O)NCc1ccco1
InChIInChI=1S/C21H16ClFN2O3/c22-17-7-3-8-18(23)15(17)10-11-20(26)25-19-9-2-1-6-16(19)21(27)24-13-14-5-4-12-28-14/h1-12H,13H2,(H,24,27)(H,25,26)/b11-10+
InChIKeyFABGPLZGJXLPKB-ZHACJKMWSA-N
MW398.82 g/mol
LogP4.65
Rot. Bonds6

About 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide

2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide (PubChem CID 24563043) has the molecular formula C21H16ClFN2O3 and a molecular weight of 398.82 g/mol. Its IUPAC name is 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide
PubChem CID24563043
Molecular FormulaC21H16ClFN2O3
Molecular Weight398.82 g/mol
Exact Mass398.08
IUPAC Name2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide
SMILESO=C(/C=C/c1c(F)cccc1Cl)Nc1ccccc1C(=O)NCc1ccco1
InChIInChI=1S/C21H16ClFN2O3/c22-17-7-3-8-18(23)15(17)10-11-20(26)25-19-9-2-1-6-16(19)21(27)24-13-14-5-4-12-28-14/h1-12H,13H2,(H,24,27)(H,25,26)/b11-10+
InChIKeyFABGPLZGJXLPKB-ZHACJKMWSA-N
XLogP4.65
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-2-[3-(4-methylphenyl)prop-2-enoylamino]benzamide
CID 5115759
N-(furan-2-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6234508
2,4-dichloro-N-[2-(furan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 4938422
N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6211874
5,6-dichloro-N-[2-(furan-2-ylmethylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 51283905
N,N'-bis[2-(furan-2-ylmethylcarbamoyl)phenyl]hexanediamide
CID 4938791
2-chloro-4-fluoro-N-[3-[2-(furan-2-ylmethylcarbamoyl)anilino]-3-oxopropyl]benzamide
CID 55759596
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 9229573
2-[4-(4-chlorophenyl)butanoylamino]-N-(furan-2-ylmethyl)benzamide
CID 55772978
2-[(2-bromoacetyl)amino]-N-(furan-2-ylmethyl)benzamide
CID 112547104
2-[2-(2-chlorophenoxy)propanoylamino]-N-(furan-2-ylmethyl)benzamide
CID 4932109
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide (CID 24563043) is 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide is O=C(/C=C/c1c(F)cccc1Cl)Nc1ccccc1C(=O)NCc1ccco1.
What is the InChIKey of 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is FABGPLZGJXLPKB-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H16ClFN2O3/c22-17-7-3-8-18(23)15(17)10-11-20(26)25-19-9-2-1-6-16(19)21(27)24-13-14-5-4-12-28-14/h1-12H,13H2,(H,24,27)(H,25,26)/b11-10+.
What are the key properties of 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide?
2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 398.82 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 24563043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).