N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide

C22H16ClFN2O2 — CID 1223290

IUPACN-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(F)cc1)C(=Cc1ccccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C22H16ClFN2O2/c23-19-9-5-4-8-16(19)14-20(26-21(27)15-6-2-1-3-7-15)22(28)25-18-12-10-17(24)11-13-18/h1-14H,(H,25,28)(H,26,27)
InChIKeyXMBJZSULRRSWRF-UHFFFAOYSA-N
MW394.83 g/mol
LogP4.89
Rot. Bonds5

About N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide

N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1223290) has the molecular formula C22H16ClFN2O2 and a molecular weight of 394.83 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID1223290
Molecular FormulaC22H16ClFN2O2
Molecular Weight394.83 g/mol
Exact Mass394.09
IUPAC NameN-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(F)cc1)C(=Cc1ccccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C22H16ClFN2O2/c23-19-9-5-4-8-16(19)14-20(26-21(27)15-6-2-1-3-7-15)22(28)25-18-12-10-17(24)11-13-18/h1-14H,(H,25,28)(H,26,27)
InChIKeyXMBJZSULRRSWRF-UHFFFAOYSA-N
XLogP4.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22786896
N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 4015471
N-[(Z)-3-[4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787567
N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384801
N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786910
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384030
N-[1-(2-chlorophenyl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1351912
N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1108518
N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787082
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21383924
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide (CID 1223290) is N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(F)cc1)C(=Cc1ccccc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XMBJZSULRRSWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O2/c23-19-9-5-4-8-16(19)14-20(26-21(27)15-6-2-1-3-7-15)22(28)25-18-12-10-17(24)11-13-18/h1-14H,(H,25,28)(H,26,27).
What are the key properties of N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 394.83 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1223290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).