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

C23H19IN2O3 — CID 2840472

IUPACN-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1C=C(NC(=O)c1ccccc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C23H19IN2O3/c1-29-21-10-6-5-9-17(21)15-20(26-22(27)16-7-3-2-4-8-16)23(28)25-19-13-11-18(24)12-14-19/h2-15H,1H3,(H,25,28)(H,26,27)
InChIKeyQXHZZDDXONDATC-UHFFFAOYSA-N
MW498.32 g/mol
LogP4.71
Rot. Bonds6

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

N-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2840472) has the molecular formula C23H19IN2O3 and a molecular weight of 498.32 g/mol. Its IUPAC name is N-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2840472
Molecular FormulaC23H19IN2O3
Molecular Weight498.32 g/mol
Exact Mass498.04
IUPAC NameN-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1C=C(NC(=O)c1ccccc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C23H19IN2O3/c1-29-21-10-6-5-9-17(21)15-20(26-22(27)16-7-3-2-4-8-16)23(28)25-19-13-11-18(24)12-14-19/h2-15H,1H3,(H,25,28)(H,26,27)
InChIKeyQXHZZDDXONDATC-UHFFFAOYSA-N
XLogP4.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(Z)-3-(4-methoxyanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2189845
N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840240
N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1108518
N-[(Z)-3-(3-bromoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2056331
N-[(Z)-1-(2,3-dimethoxyphenyl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6528832
N-[(E)-3-(2-benzoylhydrazinyl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5336066
2-methoxy-N-[(E)-3-(4-methoxyanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5341778
4-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22186740
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385712
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-methoxyphenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 20835181
4-[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22186670

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 2840472) is N-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1C=C(NC(=O)c1ccccc1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of N-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is QXHZZDDXONDATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19IN2O3/c1-29-21-10-6-5-9-17(21)15-20(26-22(27)16-7-3-2-4-8-16)23(28)25-19-13-11-18(24)12-14-19/h2-15H,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 498.32 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-iodoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2840472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).