(Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C22H22BrClN2O3 — CID 21230514

IUPAC(Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2C)cc(Br)c1OC(C)C
InChIInChI=1S/C22H22BrClN2O3/c1-5-28-20-10-15(9-18(23)21(20)29-13(2)3)8-16(12-25)22(27)26-19-11-17(24)7-6-14(19)4/h6-11,13H,5H2,1-4H3,(H,26,27)/b16-8-
InChIKeySZGKCKOTKHCLIG-PXNMLYILSA-N
MW477.79 g/mol
LogP6.14
Rot. Bonds7

About (Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

(Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 21230514) has the molecular formula C22H22BrClN2O3 and a molecular weight of 477.79 g/mol. Its IUPAC name is (Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID21230514
Molecular FormulaC22H22BrClN2O3
Molecular Weight477.79 g/mol
Exact Mass476.05
IUPAC Name(Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2C)cc(Br)c1OC(C)C
InChIInChI=1S/C22H22BrClN2O3/c1-5-28-20-10-15(9-18(23)21(20)29-13(2)3)8-16(12-25)22(27)26-19-11-17(24)7-6-14(19)4/h6-11,13H,5H2,1-4H3,(H,26,27)/b16-8-
InChIKeySZGKCKOTKHCLIG-PXNMLYILSA-N
XLogP6.14
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.79
LogP ≤ 56.14
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

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103850
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 7333347
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103852
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1274448
methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 1277846
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262465
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 39974044
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
CID 1494494
3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 4510066
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 17267194
(E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 40989984

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 21230514) is (Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2C)cc(Br)c1OC(C)C.
What is the InChIKey of (Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is SZGKCKOTKHCLIG-PXNMLYILSA-N. The full InChI is InChI=1S/C22H22BrClN2O3/c1-5-28-20-10-15(9-18(23)21(20)29-13(2)3)8-16(12-25)22(27)26-19-11-17(24)7-6-14(19)4/h6-11,13H,5H2,1-4H3,(H,26,27)/b16-8-.
What are the key properties of (Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
(Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 477.79 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 21230514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).