(4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate

C22H16FNO5 — CID 98469177

IUPAC(4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(OCc2ccccc2F)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16FNO5/c23-21-4-2-1-3-17(21)15-28-19-10-5-16(6-11-19)7-14-22(25)29-20-12-8-18(9-13-20)24(26)27/h1-14H,15H2/b14-7+
InChIKeyXUKMRKZGSSITRE-VGOFMYFVSA-N
MW393.37 g/mol
LogP4.93
Rot. Bonds7

About (4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate

(4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 98469177) has the molecular formula C22H16FNO5 and a molecular weight of 393.37 g/mol. Its IUPAC name is (4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID98469177
Molecular FormulaC22H16FNO5
Molecular Weight393.37 g/mol
Exact Mass393.10
IUPAC Name(4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(OCc2ccccc2F)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16FNO5/c23-21-4-2-1-3-17(21)15-28-19-10-5-16(6-11-19)7-14-22(25)29-20-12-8-18(9-13-20)24(26)27/h1-14H,15H2/b14-7+
InChIKeyXUKMRKZGSSITRE-VGOFMYFVSA-N
XLogP4.93
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 131847800
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(4-cyanophenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765921
(4-nitrophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8764606
(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate
CID 175471707
1-(2-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031387
prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91684590
(2-fluorophenyl)methyl (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 97357513
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
3-[(2-fluorophenyl)methoxy]-5-nitroaniline
CID 80876570
(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2397320
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of (4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate (CID 98469177) is (4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for (4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate is O=C(/C=C/c1ccc(OCc2ccccc2F)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is XUKMRKZGSSITRE-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H16FNO5/c23-21-4-2-1-3-17(21)15-28-19-10-5-16(6-11-19)7-14-22(25)29-20-12-8-18(9-13-20)24(26)27/h1-14H,15H2/b14-7+.
What are the key properties of (4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate?
(4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 393.37 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (E)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 98469177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).