2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile

C17H12Br2ClNO2 — CID 3392829

IUPAC2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2ccccc2Cl)c(Br)c(Br)c1O
InChIInChI=1S/C17H12Br2ClNO2/c1-2-23-14-8-10(15(18)16(19)17(14)22)7-11(9-21)12-5-3-4-6-13(12)20/h3-8,22H,2H2,1H3
InChIKeyATFUNVWMMPQAHV-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.03
Rot. Bonds4

About 2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile

2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 3392829) has the molecular formula C17H12Br2ClNO2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
PubChem CID3392829
Molecular FormulaC17H12Br2ClNO2
Molecular Weight457.55 g/mol
Exact Mass454.89
IUPAC Name2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2ccccc2Cl)c(Br)c(Br)c1O
InChIInChI=1S/C17H12Br2ClNO2/c1-2-23-14-8-10(15(18)16(19)17(14)22)7-11(9-21)12-5-3-4-6-13(12)20/h3-8,22H,2H2,1H3
InChIKeyATFUNVWMMPQAHV-UHFFFAOYSA-N
XLogP6.03
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
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

3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3567615
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3992222
2-(2-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3882737
3-[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3577213
3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4244133
3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 5201506
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 124553735
3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3982894
2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4640498
(E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124550621
3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4563145
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 1293345

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile (CID 3392829) is 2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile is CCOc1cc(C=C(C#N)c2ccccc2Cl)c(Br)c(Br)c1O.
What is the InChIKey of 2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is ATFUNVWMMPQAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2ClNO2/c1-2-23-14-8-10(15(18)16(19)17(14)22)7-11(9-21)12-5-3-4-6-13(12)20/h3-8,22H,2H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile?
2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 457.55 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3392829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).