3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

C24H26BrClN2O2 — CID 3892722

IUPAC3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCCCCCCCCOc1ccc(Br)cc1C=C(C#N)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C24H26BrClN2O2/c1-2-3-4-5-6-7-13-30-23-12-11-20(25)15-18(23)14-19(17-27)24(29)28-22-10-8-9-21(26)16-22/h8-12,14-16H,2-7,13H2,1H3,(H,28,29)
InChIKeyXITNDAGPSUGHBI-UHFFFAOYSA-N
MW489.84 g/mol
LogP7.39
Rot. Bonds11

About 3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide

3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 3892722) has the molecular formula C24H26BrClN2O2 and a molecular weight of 489.84 g/mol. Its IUPAC name is 3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID3892722
Molecular FormulaC24H26BrClN2O2
Molecular Weight489.84 g/mol
Exact Mass488.09
IUPAC Name3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCCCCCCCCOc1ccc(Br)cc1C=C(C#N)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C24H26BrClN2O2/c1-2-3-4-5-6-7-13-30-23-12-11-20(25)15-18(23)14-19(17-27)24(29)28-22-10-8-9-21(26)16-22/h8-12,14-16H,2-7,13H2,1H3,(H,28,29)
InChIKeyXITNDAGPSUGHBI-UHFFFAOYSA-N
XLogP7.39
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.84
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide
CID 126115348
(E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172479
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 2130604
(E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17280384
(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 7927635
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 94851458
(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129765
(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126054754
4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6250982
3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3312481

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide (CID 3892722) is 3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is CCCCCCCCOc1ccc(Br)cc1C=C(C#N)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is XITNDAGPSUGHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN2O2/c1-2-3-4-5-6-7-13-30-23-12-11-20(25)15-18(23)14-19(17-27)24(29)28-22-10-8-9-21(26)16-22/h8-12,14-16H,2-7,13H2,1H3,(H,28,29).
What are the key properties of 3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide?
3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 489.84 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 3892722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).