3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide

C27H23BrCl2N2O3 — CID 171138880

IUPAC3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)NC(C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H23BrCl2N2O3/c1-3-34-25-13-18(11-21(15-31)27(33)32-17(2)19-7-5-4-6-8-19)12-23(28)26(25)35-16-20-9-10-22(29)14-24(20)30/h4-14,17H,3,16H2,1-2H3,(H,32,33)
InChIKeySMQJOWQADAZNNT-UHFFFAOYSA-N
MW574.30 g/mol
LogP7.52
Rot. Bonds9

About 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide

3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide (PubChem CID 171138880) has the molecular formula C27H23BrCl2N2O3 and a molecular weight of 574.30 g/mol. Its IUPAC name is 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
PubChem CID171138880
Molecular FormulaC27H23BrCl2N2O3
Molecular Weight574.30 g/mol
Exact Mass572.03
IUPAC Name3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)NC(C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H23BrCl2N2O3/c1-3-34-25-13-18(11-21(15-31)27(33)32-17(2)19-7-5-4-6-8-19)12-23(28)26(25)35-16-20-9-10-22(29)14-24(20)30/h4-14,17H,3,16H2,1-2H3,(H,32,33)
InChIKeySMQJOWQADAZNNT-UHFFFAOYSA-N
XLogP7.52
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.30
LogP ≤ 57.52
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

(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126245757
(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126245342
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126247985
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126238666
(Z)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243193
(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243195
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 44808266
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501
(Z)-3-[3-bromo-5-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126245367
(Z)-2-cyano-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126256292
4-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126251988

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide (CID 171138880) is 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)NC(C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is SMQJOWQADAZNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrCl2N2O3/c1-3-34-25-13-18(11-21(15-31)27(33)32-17(2)19-7-5-4-6-8-19)12-23(28)26(25)35-16-20-9-10-22(29)14-24(20)30/h4-14,17H,3,16H2,1-2H3,(H,32,33).
What are the key properties of 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 574.30 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 171138880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).