N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide

C20H20BrNO3 — CID 72688828

IUPACN-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
SMILESC=CCOc1ccc(C=CC(=O)NCc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C20H20BrNO3/c1-3-12-25-18-10-6-15(13-19(18)24-2)7-11-20(23)22-14-16-4-8-17(21)9-5-16/h3-11,13H,1,12,14H2,2H3,(H,22,23)
InChIKeyHQCNCYJZTVIKCV-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.35
Rot. Bonds8

About N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide

N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide (PubChem CID 72688828) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
PubChem CID72688828
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC NameN-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
SMILESC=CCOc1ccc(C=CC(=O)NCc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C20H20BrNO3/c1-3-12-25-18-10-6-15(13-19(18)24-2)7-11-20(23)22-14-16-4-8-17(21)9-5-16/h3-11,13H,1,12,14H2,2H3,(H,22,23)
InChIKeyHQCNCYJZTVIKCV-UHFFFAOYSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-hydroxyethyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 78783486
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9391714
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 61400451
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 18207857
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2470873
(E)-N-[(4-acetamidophenyl)methyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 32859165
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119
(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 8713243

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide (CID 72688828) is N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide is C=CCOc1ccc(C=CC(=O)NCc2ccc(Br)cc2)cc1OC.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
The InChIKey is HQCNCYJZTVIKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-3-12-25-18-10-6-15(13-19(18)24-2)7-11-20(23)22-14-16-4-8-17(21)9-5-16/h3-11,13H,1,12,14H2,2H3,(H,22,23).
What are the key properties of N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide has a molecular weight of 402.29 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide is sourced from PubChem (CID 72688828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).