(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide

C17H16BrNO3 — CID 26364650

IUPAC(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H16BrNO3/c1-21-15-9-8-14(11-16(15)22-2)19-17(20)10-5-12-3-6-13(18)7-4-12/h3-11H,1-2H3,(H,19,20)/b10-5+
InChIKeyLERMCKNZCWIMSB-BJMVGYQFSA-N
MW362.22 g/mol
LogP4.12
Rot. Bonds5

About (E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 26364650) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID26364650
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H16BrNO3/c1-21-15-9-8-14(11-16(15)22-2)19-17(20)10-5-12-3-6-13(18)7-4-12/h3-11H,1-2H3,(H,19,20)/b10-5+
InChIKeyLERMCKNZCWIMSB-BJMVGYQFSA-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)-N-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 967235
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
(E)-3-[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl]-N-hydroxyprop-2-enamide
CID 11068279
N-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 5102222
(E)-3-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 88960787
(E)-3-(3-chloro-4-methylphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26695081
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 51057674
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4198412
(E)-3-(3,4-dimethoxyphenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 2676703
(E)-N-[(E)-(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 46501798

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide (CID 26364650) is (E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C=C/c2ccc(Br)cc2)cc1OC.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is LERMCKNZCWIMSB-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-21-15-9-8-14(11-16(15)22-2)19-17(20)10-5-12-3-6-13(18)7-4-12/h3-11H,1-2H3,(H,19,20)/b10-5+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-3-(4-bromophenyl)-N-(3,4-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-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26364650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).