methyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate

C20H18BrNO3 — CID 6060579

IUPACmethyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc(COc2ccc(Br)cc2)c(C)cc1C
InChIInChI=1S/C20H18BrNO3/c1-13-8-14(2)17(12-25-19-6-4-18(21)5-7-19)10-15(13)9-16(11-22)20(23)24-3/h4-10H,12H2,1-3H3/b16-9+
InChIKeyDTLIUZICLWSOAN-CXUHLZMHSA-N
MW400.27 g/mol
LogP4.72
Rot. Bonds5

About methyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate

methyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate (PubChem CID 6060579) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is methyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate
PubChem CID6060579
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Namemethyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc(COc2ccc(Br)cc2)c(C)cc1C
InChIInChI=1S/C20H18BrNO3/c1-13-8-14(2)17(12-25-19-6-4-18(21)5-7-19)10-15(13)9-16(11-22)20(23)24-3/h4-10H,12H2,1-3H3/b16-9+
InChIKeyDTLIUZICLWSOAN-CXUHLZMHSA-N
XLogP4.72
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.72
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'}

Analyze methyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enoate
CID 3458413
(Z)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enethioamide
CID 1327532
(E)-2-cyano-3-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]prop-2-enethioamide
CID 6048690
ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate
CID 4064998
methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 17375810
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
(E)-3-[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-methylprop-2-enamide
CID 21215997
(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
CID 8828969
3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 22680314
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate (CID 6060579) is methyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/c1cc(COc2ccc(Br)cc2)c(C)cc1C.
What is the InChIKey of methyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate?
The InChIKey is DTLIUZICLWSOAN-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-13-8-14(2)17(12-25-19-6-4-18(21)5-7-19)10-15(13)9-16(11-22)20(23)24-3/h4-10H,12H2,1-3H3/b16-9+.
What are the key properties of methyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate?
methyl (E)-3-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate has a molecular weight of 400.27 g/mol, XLogP of 4.72, 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-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 6060579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).