3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile

C20H15BrClNO2 — CID 2952657

IUPAC3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
SMILESC#CCOc1c(Br)cc(C=C(C#N)c2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C20H15BrClNO2/c1-3-9-25-20-18(21)11-14(12-19(20)24-4-2)10-16(13-23)15-5-7-17(22)8-6-15/h1,5-8,10-12H,4,9H2,2H3
InChIKeyFACFFLIJJWNWBN-UHFFFAOYSA-N
MW416.70 g/mol
LogP5.58
Rot. Bonds6

About 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile

3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 2952657) has the molecular formula C20H15BrClNO2 and a molecular weight of 416.70 g/mol. Its IUPAC name is 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
PubChem CID2952657
Molecular FormulaC20H15BrClNO2
Molecular Weight416.70 g/mol
Exact Mass415.00
IUPAC Name3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
SMILESC#CCOc1c(Br)cc(C=C(C#N)c2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C20H15BrClNO2/c1-3-9-25-20-18(21)11-14(12-19(20)24-4-2)10-16(13-23)15-5-7-17(22)8-6-15/h1,5-8,10-12H,4,9H2,2H3
InChIKeyFACFFLIJJWNWBN-UHFFFAOYSA-N
XLogP5.58
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.70
LogP ≤ 55.58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509
3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964060
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652283
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126372287
2-[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-ethoxyphenoxy]acetic acid
CID 1291084
(Z)-3-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652499
(E)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954977
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375174
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2201271
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile
CID 126378272
(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enenitrile
CID 7129664
(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6898142

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile (CID 2952657) is 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile is C#CCOc1c(Br)cc(C=C(C#N)c2ccc(Cl)cc2)cc1OCC.
What is the InChIKey of 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is FACFFLIJJWNWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClNO2/c1-3-9-25-20-18(21)11-14(12-19(20)24-4-2)10-16(13-23)15-5-7-17(22)8-6-15/h1,5-8,10-12H,4,9H2,2H3.
What are the key properties of 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 416.70 g/mol, XLogP of 5.58, 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-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2952657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).