3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile

C23H17BrN2O4 — CID 2964033

IUPAC3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H17BrN2O4/c1-29-22-12-17(10-19(14-25)18-8-5-9-20(13-18)26(27)28)11-21(24)23(22)30-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3
InChIKeyFNGVASGRMHKYSH-UHFFFAOYSA-N
MW465.30 g/mol
LogP6.01
Rot. Bonds7

About 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile

3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 2964033) has the molecular formula C23H17BrN2O4 and a molecular weight of 465.30 g/mol. Its IUPAC name is 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID2964033
Molecular FormulaC23H17BrN2O4
Molecular Weight465.30 g/mol
Exact Mass464.04
IUPAC Name3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H17BrN2O4/c1-29-22-12-17(10-19(14-25)18-8-5-9-20(13-18)26(27)28)11-21(24)23(22)30-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3
InChIKeyFNGVASGRMHKYSH-UHFFFAOYSA-N
XLogP6.01
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.30
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460
(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
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549187
3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3894704
3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4202724
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550314
(E)-3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124553148
3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3989713
3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3939291
(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-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 23734121

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (CID 2964033) is 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is FNGVASGRMHKYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O4/c1-29-22-12-17(10-19(14-25)18-8-5-9-20(13-18)26(27)28)11-21(24)23(22)30-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3.
What are the key properties of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 465.30 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2964033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).