N-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide

C21H16Cl2N2O3 — CID 46401295

IUPACN-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)NCc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C21H16Cl2N2O3/c22-17-7-2-5-15(20(17)23)9-10-19(26)24-13-14-4-1-6-16(12-14)25-21(27)18-8-3-11-28-18/h1-12H,13H2,(H,24,26)(H,25,27)/b10-9+
InChIKeyQTZMNBCMHDDJKT-MDZDMXLPSA-N
MW415.28 g/mol
LogP5.17
Rot. Bonds6

About N-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 46401295) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is N-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID46401295
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC NameN-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)NCc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C21H16Cl2N2O3/c22-17-7-2-5-15(20(17)23)9-10-19(26)24-13-14-4-1-6-16(12-14)25-21(27)18-8-3-11-28-18/h1-12H,13H2,(H,24,26)(H,25,27)/b10-9+
InChIKeyQTZMNBCMHDDJKT-MDZDMXLPSA-N
XLogP5.17
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.17
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-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]furan-2-carboxamide
CID 1333709
(E)-3-(2,3-dichlorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 55595605
N-[3-[(3-methylbut-2-enylcarbamoylamino)methyl]phenyl]furan-2-carboxamide
CID 100700674
N-[3-[[(4-chloro-2-iodobenzoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 46453642
N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55902946
(E)-3-(2,3-dichlorophenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 52702231
(E)-3-(2,3-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 127030404
N-[3-[[(3-chloro-4-pyridinyl)amino]methyl]phenyl]furan-2-carboxamide
CID 133351732
N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903196
N-[3-[(naphthalen-2-ylcarbamoylamino)methyl]phenyl]furan-2-carboxamide
CID 78871658
N-[4-[(3-chlorophenyl)methylcarbamoyl]phenyl]furan-2-carboxamide
CID 46671768
N-[4-[[[2-(2,6-dichlorophenyl)acetyl]amino]methyl]phenyl]furan-2-carboxamide
CID 18145259

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 46401295) is N-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide is O=C(/C=C/c1cccc(Cl)c1Cl)NCc1cccc(NC(=O)c2ccco2)c1.
What is the InChIKey of N-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is QTZMNBCMHDDJKT-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c22-17-7-2-5-15(20(17)23)9-10-19(26)24-13-14-4-1-6-16(12-14)25-21(27)18-8-3-11-28-18/h1-12H,13H2,(H,24,26)(H,25,27)/b10-9+.
What are the key properties of N-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 415.28 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 46401295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).