N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide

C24H20BrNO5 — CID 3368455

IUPACN-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C24H20BrNO5/c1-28-22-12-17(11-19(25)24(22)29-14-16-5-3-2-4-6-16)7-10-23(27)26-18-8-9-20-21(13-18)31-15-30-20/h2-13H,14-15H2,1H3,(H,26,27)
InChIKeyPLZPWLORVYQHNT-UHFFFAOYSA-N
MW482.33 g/mol
LogP5.42
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide

N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 3368455) has the molecular formula C24H20BrNO5 and a molecular weight of 482.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID3368455
Molecular FormulaC24H20BrNO5
Molecular Weight482.33 g/mol
Exact Mass481.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C24H20BrNO5/c1-28-22-12-17(11-19(25)24(22)29-14-16-5-3-2-4-6-16)7-10-23(27)26-18-8-9-20-21(13-18)31-15-30-20/h2-13H,14-15H2,1H3,(H,26,27)
InChIKeyPLZPWLORVYQHNT-UHFFFAOYSA-N
XLogP5.42
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.33
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 3521503
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
CID 4219333
N-(1,3-benzodioxol-5-yl)-3-bromo-5-methoxy-4-phenylmethoxybenzamide
CID 2471016
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126171771
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
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 53267420
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
2-[(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126202439
(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 19191926
N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433192
2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3668001

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide (CID 3368455) is N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is PLZPWLORVYQHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO5/c1-28-22-12-17(11-19(25)24(22)29-14-16-5-3-2-4-6-16)7-10-23(27)26-18-8-9-20-21(13-18)31-15-30-20/h2-13H,14-15H2,1H3,(H,26,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide?
N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 482.33 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3368455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).