4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide

C31H28INO2 — CID 175294252

IUPAC4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide
SMILESCOc1ccc(C=Cc2cc(C)cc(C)c2CN(C(=O)c2ccc(I)cc2)c2ccccc2)cc1
InChIInChI=1S/C31H28INO2/c1-22-19-23(2)30(26(20-22)12-9-24-10-17-29(35-3)18-11-24)21-33(28-7-5-4-6-8-28)31(34)25-13-15-27(32)16-14-25/h4-20H,21H2,1-3H3
InChIKeyABVMXIXYUFSCAL-UHFFFAOYSA-N
MW573.47 g/mol
LogP7.93
Rot. Bonds7

About 4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide

4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide (PubChem CID 175294252) has the molecular formula C31H28INO2 and a molecular weight of 573.47 g/mol. Its IUPAC name is 4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide
PubChem CID175294252
Molecular FormulaC31H28INO2
Molecular Weight573.47 g/mol
Exact Mass573.12
IUPAC Name4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide
SMILESCOc1ccc(C=Cc2cc(C)cc(C)c2CN(C(=O)c2ccc(I)cc2)c2ccccc2)cc1
InChIInChI=1S/C31H28INO2/c1-22-19-23(2)30(26(20-22)12-9-24-10-17-29(35-3)18-11-24)21-33(28-7-5-4-6-8-28)31(34)25-13-15-27(32)16-14-25/h4-20H,21H2,1-3H3
InChIKeyABVMXIXYUFSCAL-UHFFFAOYSA-N
XLogP7.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.47
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-N-phenylacetamide
CID 175294249
4-chloro-N-[[2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]phenyl]methyl]-N-phenylbutanamide
CID 175294279
1-N,3-N-dibenzyl-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 10144171
4-methoxy-N-[3-(methylamino)propyl]-N-phenylbenzamide
CID 14872044
N-hexadecyl-4-methoxy-N-phenylbenzamide
CID 13203872
N-benzyl-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 3724237
N-(4-methoxyphenyl)-N-phenyl-4-[(E)-2-(2,4,5-trimethylphenyl)ethenyl]aniline
CID 14766504
N-(4-methoxyphenyl)-N-[3-(methylamino)propyl]benzamide
CID 14872039
[4-[4-[N-[4-(N-(4-methoxyphenyl)anilino)phenyl]-4-[(Z)-2-phenylethenyl]anilino]phenoxy]phenyl]-(4-methylphenyl)methanone;toluene
CID 143103720
N-[4-[2-[4-[benzoyl(chloromethyl)amino]phenyl]ethenyl]phenyl]-N-(chloromethyl)benzamide
CID 67249813
4-methoxy-N-(3-methoxyphenyl)-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1422005
N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17222112

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide?
The IUPAC name of 4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide (CID 175294252) is 4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide.
What is the SMILES notation for 4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide?
The canonical SMILES for 4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide is COc1ccc(C=Cc2cc(C)cc(C)c2CN(C(=O)c2ccc(I)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide?
The InChIKey is ABVMXIXYUFSCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28INO2/c1-22-19-23(2)30(26(20-22)12-9-24-10-17-29(35-3)18-11-24)21-33(28-7-5-4-6-8-28)31(34)25-13-15-27(32)16-14-25/h4-20H,21H2,1-3H3.
What are the key properties of 4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide?
4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide has a molecular weight of 573.47 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[[2-[2-(4-methoxyphenyl)ethenyl]-4,6-dimethylphenyl]methyl]-N-phenylbenzamide is sourced from PubChem (CID 175294252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).