methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate

C18H12BrCl2NO3 — CID 17375810

IUPACmethyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc(Br)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H12BrCl2NO3/c1-24-18(23)12(9-22)7-11-8-13(19)5-6-17(11)25-10-14-15(20)3-2-4-16(14)21/h2-8H,10H2,1H3/b12-7+
InChIKeyCAYNAJWTYITITQ-KPKJPENVSA-N
MW441.11 g/mol
LogP5.41
Rot. Bonds5

About methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate

methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate (PubChem CID 17375810) has the molecular formula C18H12BrCl2NO3 and a molecular weight of 441.11 g/mol. Its IUPAC name is methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
PubChem CID17375810
Molecular FormulaC18H12BrCl2NO3
Molecular Weight441.11 g/mol
Exact Mass438.94
IUPAC Namemethyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc(Br)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H12BrCl2NO3/c1-24-18(23)12(9-22)7-11-8-13(19)5-6-17(11)25-10-14-15(20)3-2-4-16(14)21/h2-8H,10H2,1H3/b12-7+
InChIKeyCAYNAJWTYITITQ-KPKJPENVSA-N
XLogP5.41
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.11
LogP ≤ 55.41
H-Bond Donors ≤ 50
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

methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 94851458
ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
CID 19183420
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124540871
(Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 124541706
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 17255348
(Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276284
(Z)-3-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124602637
(Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534776
(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 17269852
propan-2-yl (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyanoprop-2-enoate
CID 9447272
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate (CID 17375810) is methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/c1cc(Br)ccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate?
The InChIKey is CAYNAJWTYITITQ-KPKJPENVSA-N. The full InChI is InChI=1S/C18H12BrCl2NO3/c1-24-18(23)12(9-22)7-11-8-13(19)5-6-17(11)25-10-14-15(20)3-2-4-16(14)21/h2-8H,10H2,1H3/b12-7+.
What are the key properties of methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate?
methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate has a molecular weight of 441.11 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 17375810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).