(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C20H19BrN2O3 — CID 7927635

IUPAC(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(Br)cc1/C=C(\C#N)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C20H19BrN2O3/c1-3-10-26-19-9-4-16(21)12-14(19)11-15(13-22)20(24)23-17-5-7-18(25-2)8-6-17/h4-9,11-12H,3,10H2,1-2H3,(H,23,24)/b15-11+
InChIKeyYGHAKLIJALQDPP-RVDMUPIBSA-N
MW415.29 g/mol
LogP4.79
Rot. Bonds7

About (E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 7927635) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID7927635
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(Br)cc1/C=C(\C#N)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C20H19BrN2O3/c1-3-10-26-19-9-4-16(21)12-14(19)11-15(13-22)20(24)23-17-5-7-18(25-2)8-6-17/h4-9,11-12H,3,10H2,1-2H3,(H,23,24)/b15-11+
InChIKeyYGHAKLIJALQDPP-RVDMUPIBSA-N
XLogP4.79
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3312481
(E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126385597
N'-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51061179
(E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 6253996
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
(E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17280384
(E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2350414
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360150
3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3892722
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124540867
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2714293
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 17276064

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 7927635) is (E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is CCCOc1ccc(Br)cc1/C=C(\C#N)C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is YGHAKLIJALQDPP-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-3-10-26-19-9-4-16(21)12-14(19)11-15(13-22)20(24)23-17-5-7-18(25-2)8-6-17/h4-9,11-12H,3,10H2,1-2H3,(H,23,24)/b15-11+.
What are the key properties of (E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 415.29 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7927635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).