(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

C22H14Br2N2O3 — CID 126061462

IUPAC(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14Br2N2O3/c23-20-11-16(10-18(13-25)17-6-8-19(9-7-17)26(27)28)12-21(24)22(20)29-14-15-4-2-1-3-5-15/h1-12H,14H2/b18-10+
InChIKeyHXTKXHCLCUXIDF-VCHYOVAHSA-N
MW514.17 g/mol
LogP6.76
Rot. Bonds6

About (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126061462) has the molecular formula C22H14Br2N2O3 and a molecular weight of 514.17 g/mol. Its IUPAC name is (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126061462
Molecular FormulaC22H14Br2N2O3
Molecular Weight514.17 g/mol
Exact Mass511.94
IUPAC Name(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14Br2N2O3/c23-20-11-16(10-18(13-25)17-6-8-19(9-7-17)26(27)28)12-21(24)22(20)29-14-15-4-2-1-3-5-15/h1-12H,14H2/b18-10+
InChIKeyHXTKXHCLCUXIDF-VCHYOVAHSA-N
XLogP6.76
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.17
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051431
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
CID 18529908
(E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217122
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652278
(E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
CID 126377805
3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 23734121
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 94849152
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964033
(E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366105
3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile
CID 23791769
4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile
CID 2223135
(E)-3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126215532

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 126061462) is (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is HXTKXHCLCUXIDF-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H14Br2N2O3/c23-20-11-16(10-18(13-25)17-6-8-19(9-7-17)26(27)28)12-21(24)22(20)29-14-15-4-2-1-3-5-15/h1-12H,14H2/b18-10+.
What are the key properties of (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 514.17 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126061462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).