(E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide

C17H16BrNO3 — CID 6025660

IUPAC(E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(NC(=O)/C=C/c2cccc(Br)c2)c1
InChIInChI=1S/C17H16BrNO3/c1-21-14-7-8-16(22-2)15(11-14)19-17(20)9-6-12-4-3-5-13(18)10-12/h3-11H,1-2H3,(H,19,20)/b9-6+
InChIKeyMZJXMPSCXOFUAV-RMKNXTFCSA-N
MW362.22 g/mol
LogP4.12
Rot. Bonds5

About (E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide

(E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 6025660) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
PubChem CID6025660
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name(E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(NC(=O)/C=C/c2cccc(Br)c2)c1
InChIInChI=1S/C17H16BrNO3/c1-21-14-7-8-16(22-2)15(11-14)19-17(20)9-6-12-4-3-5-13(18)10-12/h3-11H,1-2H3,(H,19,20)/b9-6+
InChIKeyMZJXMPSCXOFUAV-RMKNXTFCSA-N
XLogP4.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 54.12
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

(E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 2060872
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420
N,3-bis(2,5-dimethoxyphenyl)prop-2-enamide
CID 732464
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 17416575
(E)-N-(2,5-dimethoxyphenyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110501086
N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76890361
N-(5-bromo-2-methoxyphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 76890359
(E)-N-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 9098501
(E)-3-(4-aminophenyl)-N-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 115343777
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 4132324
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 732460
(E)-N-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 8763498

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide (CID 6025660) is (E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(NC(=O)/C=C/c2cccc(Br)c2)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is MZJXMPSCXOFUAV-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-21-14-7-8-16(22-2)15(11-14)19-17(20)9-6-12-4-3-5-13(18)10-12/h3-11H,1-2H3,(H,19,20)/b9-6+.
What are the key properties of (E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide?
(E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 362.22 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6025660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).