3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile

C22H14BrFN2O3 — CID 3448728

IUPAC3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCc2cccc(F)c2)c(Br)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H14BrFN2O3/c23-21-11-15(7-8-22(21)29-14-16-3-1-5-19(24)10-16)9-18(13-25)17-4-2-6-20(12-17)26(27)28/h1-12H,14H2
InChIKeyJBBNOUAPZVJNBD-UHFFFAOYSA-N
MW453.27 g/mol
LogP6.14
Rot. Bonds6

About 3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile

3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 3448728) has the molecular formula C22H14BrFN2O3 and a molecular weight of 453.27 g/mol. Its IUPAC name is 3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID3448728
Molecular FormulaC22H14BrFN2O3
Molecular Weight453.27 g/mol
Exact Mass452.02
IUPAC Name3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(OCc2cccc(F)c2)c(Br)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H14BrFN2O3/c23-21-11-15(7-8-22(21)29-14-16-3-1-5-19(24)10-16)9-18(13-25)17-4-2-6-20(12-17)26(27)28/h1-12H,14H2
InChIKeyJBBNOUAPZVJNBD-UHFFFAOYSA-N
XLogP6.14
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.27
LogP ≤ 56.14
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

3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3588953
(E)-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549286
2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 5136904
(E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 126393626
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201379
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964033
3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4619439
(Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 2222184
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126222254
(E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217122
(E)-3-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376694

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile (CID 3448728) is 3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(OCc2cccc(F)c2)c(Br)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is JBBNOUAPZVJNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrFN2O3/c23-21-11-15(7-8-22(21)29-14-16-3-1-5-19(24)10-16)9-18(13-25)17-4-2-6-20(12-17)26(27)28/h1-12H,14H2.
What are the key properties of 3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 453.27 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 3448728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).