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

C26H26BrNO3 — CID 5044357

IUPAC3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccccc2C(C)C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C26H26BrNO3/c1-18(2)21-11-7-8-12-23(21)28-25(29)14-13-20-15-22(27)26(24(16-20)30-3)31-17-19-9-5-4-6-10-19/h4-16,18H,17H2,1-3H3,(H,28,29)
InChIKeyGBOIYXXZJGNWCR-UHFFFAOYSA-N
MW480.40 g/mol
LogP6.81
Rot. Bonds8

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

3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide (PubChem CID 5044357) has the molecular formula C26H26BrNO3 and a molecular weight of 480.40 g/mol. Its IUPAC name is 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
PubChem CID5044357
Molecular FormulaC26H26BrNO3
Molecular Weight480.40 g/mol
Exact Mass479.11
IUPAC Name3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccccc2C(C)C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C26H26BrNO3/c1-18(2)21-11-7-8-12-23(21)28-25(29)14-13-20-15-22(27)26(24(16-20)30-3)31-17-19-9-5-4-6-10-19/h4-16,18H,17H2,1-3H3,(H,28,29)
InChIKeyGBOIYXXZJGNWCR-UHFFFAOYSA-N
XLogP6.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 3521503
3-(3-bromo-4-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 5099183
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
(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 11811804
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3875068
(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 19191926
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 53267052
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 7959290
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5064176

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide (CID 5044357) is 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccccc2C(C)C)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is GBOIYXXZJGNWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO3/c1-18(2)21-11-7-8-12-23(21)28-25(29)14-13-20-15-22(27)26(24(16-20)30-3)31-17-19-9-5-4-6-10-19/h4-16,18H,17H2,1-3H3,(H,28,29).
What are the key properties of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide?
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 480.40 g/mol, XLogP of 6.81, 8 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-(2-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 5044357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).