(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide

C21H17BrN2O2 — CID 8862977

IUPAC(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESC#CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H17BrN2O2/c1-2-12-26-20-9-8-19(22)14-17(20)13-18(15-23)21(25)24-11-10-16-6-4-3-5-7-16/h1,3-9,13-14H,10-12H2,(H,24,25)/b18-13+
InChIKeyIPZXZSWYMJHQSM-QGOAFFKASA-N
MW409.28 g/mol
LogP3.73
Rot. Bonds7

About (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide

(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide (PubChem CID 8862977) has the molecular formula C21H17BrN2O2 and a molecular weight of 409.28 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
PubChem CID8862977
Molecular FormulaC21H17BrN2O2
Molecular Weight409.28 g/mol
Exact Mass408.05
IUPAC Name(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESC#CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H17BrN2O2/c1-2-12-26-20-9-8-19(22)14-17(20)13-18(15-23)21(25)24-11-10-16-6-4-3-5-7-16/h1,3-9,13-14H,10-12H2,(H,24,25)/b18-13+
InChIKeyIPZXZSWYMJHQSM-QGOAFFKASA-N
XLogP3.73
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.73
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid
CID 126258330
(E)-2-cyano-3-[2-(cyanomethoxy)phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 30228009
(Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 19183825
(Z)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126384191
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8865813
(Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246328
propan-2-yl (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyanoprop-2-enoate
CID 9447272
(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126273804
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile
CID 8855100
(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 60593922
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126237573
(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183866

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide (CID 8862977) is (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide is C#CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)NCCc1ccccc1.
What is the InChIKey of (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is IPZXZSWYMJHQSM-QGOAFFKASA-N. The full InChI is InChI=1S/C21H17BrN2O2/c1-2-12-26-20-9-8-19(22)14-17(20)13-18(15-23)21(25)24-11-10-16-6-4-3-5-7-16/h1,3-9,13-14H,10-12H2,(H,24,25)/b18-13+.
What are the key properties of (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 409.28 g/mol, XLogP of 3.73, 7 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-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 8862977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).