3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

C25H19BrCl2N2O3 — CID 3767752

IUPAC3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(C)cc2)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H19BrCl2N2O3/c1-15-3-7-20(8-4-15)30-25(31)18(13-29)9-17-10-23(32-2)24(12-21(17)26)33-14-16-5-6-19(27)11-22(16)28/h3-12H,14H2,1-2H3,(H,30,31)
InChIKeyQQTSUDACUPTTDO-UHFFFAOYSA-N
MW546.25 g/mol
LogP7.20
Rot. Bonds7

About 3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 3767752) has the molecular formula C25H19BrCl2N2O3 and a molecular weight of 546.25 g/mol. Its IUPAC name is 3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
PubChem CID3767752
Molecular FormulaC25H19BrCl2N2O3
Molecular Weight546.25 g/mol
Exact Mass544.00
IUPAC Name3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(C)cc2)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H19BrCl2N2O3/c1-15-3-7-20(8-4-15)30-25(31)18(13-29)9-17-10-23(32-2)24(12-21(17)26)33-14-16-5-6-19(27)11-22(16)28/h3-12H,14H2,1-2H3,(H,30,31)
InChIKeyQQTSUDACUPTTDO-UHFFFAOYSA-N
XLogP7.20
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.25
LogP ≤ 57.20
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

3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3706351
2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 2875948
2-[5-bromo-4-[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1355422
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805
(E)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 94851322
(E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 6253996
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
(E)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6287349
(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285854
(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126245342
N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 3819567
2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 18530561

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of 3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 3767752) is 3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for 3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for 3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2ccc(C)cc2)c(Br)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is QQTSUDACUPTTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrCl2N2O3/c1-15-3-7-20(8-4-15)30-25(31)18(13-29)9-17-10-23(32-2)24(12-21(17)26)33-14-16-5-6-19(27)11-22(16)28/h3-12H,14H2,1-2H3,(H,30,31).
What are the key properties of 3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 546.25 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 3767752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).