(Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide

C18H14BrClN2O2 — CID 126115348

IUPAC(Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide
SMILESCCOc1ccc(Cl)cc1/C=C(/C#N)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H14BrClN2O2/c1-2-24-17-7-6-15(20)9-12(17)8-13(11-21)18(23)22-16-5-3-4-14(19)10-16/h3-10H,2H2,1H3,(H,22,23)/b13-8-
InChIKeyZQBQGCQXJLIIIU-JYRVWZFOSA-N
MW405.68 g/mol
LogP5.05
Rot. Bonds5

About (Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide

(Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 126115348) has the molecular formula C18H14BrClN2O2 and a molecular weight of 405.68 g/mol. Its IUPAC name is (Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID126115348
Molecular FormulaC18H14BrClN2O2
Molecular Weight405.68 g/mol
Exact Mass403.99
IUPAC Name(Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide
SMILESCCOc1ccc(Cl)cc1/C=C(/C#N)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H14BrClN2O2/c1-2-24-17-7-6-15(20)9-12(17)8-13(11-21)18(23)22-16-5-3-4-14(19)10-16/h3-10H,2H2,1H3,(H,22,23)/b13-8-
InChIKeyZQBQGCQXJLIIIU-JYRVWZFOSA-N
XLogP5.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.68
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3892722
3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 4009281
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124540871
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052311
3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 3289617
4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6250982
(Z)-3-[5-chloro-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124548313
3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3501866
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2372084
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108860536

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide (CID 126115348) is (Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide is CCOc1ccc(Cl)cc1/C=C(/C#N)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of (Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is ZQBQGCQXJLIIIU-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H14BrClN2O2/c1-2-24-17-7-6-15(20)9-12(17)8-13(11-21)18(23)22-16-5-3-4-14(19)10-16/h3-10H,2H2,1H3,(H,22,23)/b13-8-.
What are the key properties of (Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide?
(Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 405.68 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126115348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).