(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile

C19H18BrNO2 — CID 124652283

IUPAC(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCCOc1c(Br)cc(/C=C(\C#N)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C19H18BrNO2/c1-4-23-19-17(20)10-14(11-18(19)22-3)9-16(12-21)15-7-5-13(2)6-8-15/h5-11H,4H2,1-3H3/b16-9+
InChIKeyPBWTVSWOKQSKCM-CXUHLZMHSA-N
MW372.26 g/mol
LogP5.23
Rot. Bonds5

About (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile

(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 124652283) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID124652283
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Name(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCCOc1c(Br)cc(/C=C(\C#N)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C19H18BrNO2/c1-4-23-19-17(20)10-14(11-18(19)22-3)9-16(12-21)15-7-5-13(2)6-8-15/h5-11H,4H2,1-3H3/b16-9+
InChIKeyPBWTVSWOKQSKCM-CXUHLZMHSA-N
XLogP5.23
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.26
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652279
(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652289
(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 7129663
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
(Z)-3-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652499
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 4023833
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
3-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 21375392
(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile
CID 7129664
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5289996
(E)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954977

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile (CID 124652283) is (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile is CCOc1c(Br)cc(/C=C(\C#N)c2ccc(C)cc2)cc1OC.
What is the InChIKey of (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is PBWTVSWOKQSKCM-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H18BrNO2/c1-4-23-19-17(20)10-14(11-18(19)22-3)9-16(12-21)15-7-5-13(2)6-8-15/h5-11H,4H2,1-3H3/b16-9+.
What are the key properties of (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 372.26 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 124652283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).