N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide

C22H16FIN2O2 — CID 1108518

IUPACN-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(I)cc1)C(=Cc1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C22H16FIN2O2/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)
InChIKeyFMTYTDYDCKBIDA-UHFFFAOYSA-N
MW486.28 g/mol
LogP4.84
Rot. Bonds5

About N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide

N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1108518) has the molecular formula C22H16FIN2O2 and a molecular weight of 486.28 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID1108518
Molecular FormulaC22H16FIN2O2
Molecular Weight486.28 g/mol
Exact Mass486.02
IUPAC NameN-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(I)cc1)C(=Cc1ccccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C22H16FIN2O2/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)
InChIKeyFMTYTDYDCKBIDA-UHFFFAOYSA-N
XLogP4.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.28
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2840472
methyl 2-[4-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22784121
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1223290
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187532
N-[(Z)-3-[4-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187594
N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787555
N-[(Z)-3-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187639
N-[(Z)-1-(2-fluorophenyl)-3-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787529
N-[(Z)-1-(2-fluorophenyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6516961
(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoate
CID 2063688
N-[(Z)-3-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187486

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide (CID 1108518) is N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(I)cc1)C(=Cc1ccccc1F)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is FMTYTDYDCKBIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FIN2O2/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-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 486.28 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1108518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).