3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide

C23H19BrINO3 — CID 3521503

IUPAC3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(I)cc2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H19BrINO3/c1-28-21-14-17(7-12-22(27)26-19-10-8-18(25)9-11-19)13-20(24)23(21)29-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,26,27)
InChIKeyDQGFUUOXNBWQIM-UHFFFAOYSA-N
MW564.22 g/mol
LogP6.29
Rot. Bonds7

About 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide

3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide (PubChem CID 3521503) has the molecular formula C23H19BrINO3 and a molecular weight of 564.22 g/mol. Its IUPAC name is 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
PubChem CID3521503
Molecular FormulaC23H19BrINO3
Molecular Weight564.22 g/mol
Exact Mass562.96
IUPAC Name3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(I)cc2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H19BrINO3/c1-28-21-14-17(7-12-22(27)26-19-10-8-18(25)9-11-19)13-20(24)23(21)29-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,26,27)
InChIKeyDQGFUUOXNBWQIM-UHFFFAOYSA-N
XLogP6.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.22
LogP ≤ 56.29
H-Bond Donors ≤ 51
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

3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
CID 4219333
N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 3368455
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 5044357
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 53267420
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 19191926
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5064176
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide?
The IUPAC name of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide (CID 3521503) is 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide.
What is the SMILES notation for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide?
The canonical SMILES for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(I)cc2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide?
The InChIKey is DQGFUUOXNBWQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrINO3/c1-28-21-14-17(7-12-22(27)26-19-10-8-18(25)9-11-19)13-20(24)23(21)29-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,26,27).
What are the key properties of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide?
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide has a molecular weight of 564.22 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide is sourced from PubChem (CID 3521503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).