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

C17H13BrClNO — CID 1293345

IUPAC(E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
SMILESCCOc1ccc(Br)cc1/C=C(/C#N)c1ccc(Cl)cc1
InChIInChI=1S/C17H13BrClNO/c1-2-21-17-8-5-15(18)10-13(17)9-14(11-20)12-3-6-16(19)7-4-12/h3-10H,2H2,1H3/b14-9-
InChIKeyDRVLCYOCRMTOHF-ZROIWOOFSA-N
MW362.65 g/mol
LogP5.57
Rot. Bonds4

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

(E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 1293345) has the molecular formula C17H13BrClNO and a molecular weight of 362.65 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
PubChem CID1293345
Molecular FormulaC17H13BrClNO
Molecular Weight362.65 g/mol
Exact Mass360.99
IUPAC Name(E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
SMILESCCOc1ccc(Br)cc1/C=C(/C#N)c1ccc(Cl)cc1
InChIInChI=1S/C17H13BrClNO/c1-2-21-17-8-5-15(18)10-13(17)9-14(11-20)12-3-6-16(19)7-4-12/h3-10H,2H2,1H3/b14-9-
InChIKeyDRVLCYOCRMTOHF-ZROIWOOFSA-N
XLogP5.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(5-bromo-2-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 1259672
(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375298
(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile
CID 2225803
2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid
CID 2212876
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2952657
2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3302131
3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile
CID 69078699
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5338602
(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 912086
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652535

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile (CID 1293345) is (E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile is CCOc1ccc(Br)cc1/C=C(/C#N)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is DRVLCYOCRMTOHF-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H13BrClNO/c1-2-21-17-8-5-15(18)10-13(17)9-14(11-20)12-3-6-16(19)7-4-12/h3-10H,2H2,1H3/b14-9-.
What are the key properties of (E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 362.65 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 1293345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).