(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile

C22H14Br2ClNO — CID 126365400

IUPAC(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H14Br2ClNO/c23-19-6-1-15(2-7-19)14-27-22-10-3-16(12-21(22)24)11-18(13-26)17-4-8-20(25)9-5-17/h1-12H,14H2/b18-11-
InChIKeyPLMGSHBRUYUQHR-WQRHYEAKSA-N
MW503.62 g/mol
LogP7.51
Rot. Bonds5

About (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile

(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 126365400) has the molecular formula C22H14Br2ClNO and a molecular weight of 503.62 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
PubChem CID126365400
Molecular FormulaC22H14Br2ClNO
Molecular Weight503.62 g/mol
Exact Mass500.91
IUPAC Name(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H14Br2ClNO/c23-19-6-1-15(2-7-19)14-27-22-10-3-16(12-21(22)24)11-18(13-26)17-4-8-20(25)9-5-17/h1-12H,14H2/b18-11-
InChIKeyPLMGSHBRUYUQHR-WQRHYEAKSA-N
XLogP7.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 57.51
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

3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3913503
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652318
(Z)-3-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652329
3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4563145
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 2203321
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
CID 2203320
4-[2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 3983551
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374888
(Z)-2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2271361
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 3834869

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile (CID 126365400) is (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(OCc2ccc(Br)cc2)c(Br)c1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is PLMGSHBRUYUQHR-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H14Br2ClNO/c23-19-6-1-15(2-7-19)14-27-22-10-3-16(12-21(22)24)11-18(13-26)17-4-8-20(25)9-5-17/h1-12H,14H2/b18-11-.
What are the key properties of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile?
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 503.62 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126365400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).