3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile

C19H18BrNO2 — CID 3273699

IUPAC3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCCOc1cc(C=CC#N)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C19H18BrNO2/c1-3-22-18-12-16(5-4-10-21)11-17(20)19(18)23-13-15-8-6-14(2)7-9-15/h4-9,11-12H,3,13H2,1-2H3
InChIKeyWDAWOPHMNQACLQ-UHFFFAOYSA-N
MW372.26 g/mol
LogP5.27
Rot. Bonds6

About 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile

3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 3273699) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID3273699
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Name3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCCOc1cc(C=CC#N)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C19H18BrNO2/c1-3-22-18-12-16(5-4-10-21)11-17(20)19(18)23-13-15-8-6-14(2)7-9-15/h4-9,11-12H,3,13H2,1-2H3
InChIKeyWDAWOPHMNQACLQ-UHFFFAOYSA-N
XLogP5.27
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.26
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile
CID 6041304
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
(Z)-3-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652499
1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126214929
(E)-3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126215532
3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4202724
(E)-3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124553148
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126172272
3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 3320055
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126372287
(E)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375792
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055334

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile (CID 3273699) is 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile is CCOc1cc(C=CC#N)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is WDAWOPHMNQACLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO2/c1-3-22-18-12-16(5-4-10-21)11-17(20)19(18)23-13-15-8-6-14(2)7-9-15/h4-9,11-12H,3,13H2,1-2H3.
What are the key properties of 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 372.26 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 3273699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).