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

C24H21IN2O4 — CID 2840240

IUPACN-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc(I)cc2)cc1OC
InChIInChI=1S/C24H21IN2O4/c1-30-21-13-8-16(15-22(21)31-2)14-20(27-23(28)17-6-4-3-5-7-17)24(29)26-19-11-9-18(25)10-12-19/h3-15H,1-2H3,(H,26,29)(H,27,28)
InChIKeyBHULQXNDENMMRJ-UHFFFAOYSA-N
MW528.35 g/mol
LogP4.72
Rot. Bonds7

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

N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2840240) has the molecular formula C24H21IN2O4 and a molecular weight of 528.35 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2840240
Molecular FormulaC24H21IN2O4
Molecular Weight528.35 g/mol
Exact Mass528.05
IUPAC NameN-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc(I)cc2)cc1OC
InChIInChI=1S/C24H21IN2O4/c1-30-21-13-8-16(15-22(21)31-2)14-20(27-23(28)17-6-4-3-5-7-17)24(29)26-19-11-9-18(25)10-12-19/h3-15H,1-2H3,(H,26,29)(H,27,28)
InChIKeyBHULQXNDENMMRJ-UHFFFAOYSA-N
XLogP4.72
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.35
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
[4-[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 2272792
N-[(Z)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787269
N-[(Z)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094587
N-[(Z)-3-[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]anilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787273
N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 1050879
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
N-[3-oxo-3-(3,4,5-trimethoxyanilino)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 3335364
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21386042
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386090
N-[(Z)-3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]anilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22787314

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide (CID 2840240) is N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc(I)cc2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is BHULQXNDENMMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN2O4/c1-30-21-13-8-16(15-22(21)31-2)14-20(27-23(28)17-6-4-3-5-7-17)24(29)26-19-11-9-18(25)10-12-19/h3-15H,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 528.35 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2840240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).