N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide

C25H20BrClN2O3 — CID 3819567

IUPACN-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)NCc2ccccc2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C25H20BrClN2O3/c1-31-23-12-19(11-20(14-28)25(30)29-15-17-7-3-2-4-8-17)21(26)13-24(23)32-16-18-9-5-6-10-22(18)27/h2-13H,15-16H2,1H3,(H,29,30)
InChIKeyKGYUHHRMHWPVTG-UHFFFAOYSA-N
MW511.80 g/mol
LogP5.91
Rot. Bonds8

About N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide

N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide (PubChem CID 3819567) has the molecular formula C25H20BrClN2O3 and a molecular weight of 511.80 g/mol. Its IUPAC name is N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
PubChem CID3819567
Molecular FormulaC25H20BrClN2O3
Molecular Weight511.80 g/mol
Exact Mass510.03
IUPAC NameN-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)NCc2ccccc2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C25H20BrClN2O3/c1-31-23-12-19(11-20(14-28)25(30)29-15-17-7-3-2-4-8-17)21(26)13-24(23)32-16-18-9-5-6-10-22(18)27/h2-13H,15-16H2,1H3,(H,29,30)
InChIKeyKGYUHHRMHWPVTG-UHFFFAOYSA-N
XLogP5.91
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.80
LogP ≤ 55.91
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

N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
CID 4318535
(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 92980434
4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid
CID 4265392
4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid
CID 21167519
(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide
CID 126083785
(Z)-N-benzyl-2-cyano-3-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 124570330
3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3706351
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238354
(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126259043
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3992222
3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3767752
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 2713839

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide?
The IUPAC name of N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide (CID 3819567) is N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide is COc1cc(C=C(C#N)C(=O)NCc2ccccc2)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide?
The InChIKey is KGYUHHRMHWPVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClN2O3/c1-31-23-12-19(11-20(14-28)25(30)29-15-17-7-3-2-4-8-17)21(26)13-24(23)32-16-18-9-5-6-10-22(18)27/h2-13H,15-16H2,1H3,(H,29,30).
What are the key properties of N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide?
N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide has a molecular weight of 511.80 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 3819567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).