(E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile

C18H15BrClNO2 — CID 6041304

IUPAC(E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile
SMILESCCOc1cc(/C=C/C#N)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C18H15BrClNO2/c1-2-22-17-11-13(6-4-8-21)10-16(19)18(17)23-12-14-5-3-7-15(20)9-14/h3-7,9-11H,2,12H2,1H3/b6-4+
InChIKeyQQYBLVZPSQDHIO-GQCTYLIASA-N
MW392.68 g/mol
LogP5.62
Rot. Bonds6

About (E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile

(E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile (PubChem CID 6041304) has the molecular formula C18H15BrClNO2 and a molecular weight of 392.68 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile
PubChem CID6041304
Molecular FormulaC18H15BrClNO2
Molecular Weight392.68 g/mol
Exact Mass391.00
IUPAC Name(E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile
SMILESCCOc1cc(/C=C/C#N)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C18H15BrClNO2/c1-2-22-17-11-13(6-4-8-21)10-16(19)18(17)23-12-14-5-3-7-15(20)9-14/h3-7,9-11H,2,12H2,1H3/b6-4+
InChIKeyQQYBLVZPSQDHIO-GQCTYLIASA-N
XLogP5.62
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.68
LogP ≤ 55.62
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

3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 3273699
1-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126206843
(NE)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 6898200
N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide
CID 3381178
N-[(Z)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945177
3,5-dibromo-4-[(3-chlorophenyl)methoxy]benzaldehyde
CID 4770151
1-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
CID 126220469
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126315876
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126128844
3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 3320055
1-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-phenylmethanimine
CID 126219541
3-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3588353

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile (CID 6041304) is (E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile is CCOc1cc(/C=C/C#N)cc(Br)c1OCc1cccc(Cl)c1.
What is the InChIKey of (E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile?
The InChIKey is QQYBLVZPSQDHIO-GQCTYLIASA-N. The full InChI is InChI=1S/C18H15BrClNO2/c1-2-22-17-11-13(6-4-8-21)10-16(19)18(17)23-12-14-5-3-7-15(20)9-14/h3-7,9-11H,2,12H2,1H3/b6-4+.
What are the key properties of (E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile?
(E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile has a molecular weight of 392.68 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 6041304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).