(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide

C22H17BrClNO3 — CID 17111288

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17BrClNO3/c1-27-21-12-3-16(23)14-15(21)2-13-22(26)25-18-6-10-20(11-7-18)28-19-8-4-17(24)5-9-19/h2-14H,1H3,(H,25,26)/b13-2+
InChIKeyWWXMFOKPXALUMU-XNJYKOPJSA-N
MW458.74 g/mol
LogP6.56
Rot. Bonds6

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide (PubChem CID 17111288) has the molecular formula C22H17BrClNO3 and a molecular weight of 458.74 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
PubChem CID17111288
Molecular FormulaC22H17BrClNO3
Molecular Weight458.74 g/mol
Exact Mass457.01
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17BrClNO3/c1-27-21-12-3-16(23)14-15(21)2-13-22(26)25-18-6-10-20(11-7-18)28-19-8-4-17(24)5-9-19/h2-14H,1H3,(H,25,26)/b13-2+
InChIKeyWWXMFOKPXALUMU-XNJYKOPJSA-N
XLogP6.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.74
LogP ≤ 56.56
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-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 1371675
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
S-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576947
(4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 26188034
3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 3303410
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789
(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5346121
(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 52696409

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide (CID 17111288) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide?
The InChIKey is WWXMFOKPXALUMU-XNJYKOPJSA-N. The full InChI is InChI=1S/C22H17BrClNO3/c1-27-21-12-3-16(23)14-15(21)2-13-22(26)25-18-6-10-20(11-7-18)28-19-8-4-17(24)5-9-19/h2-14H,1H3,(H,25,26)/b13-2+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide has a molecular weight of 458.74 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 17111288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).