[4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate

C22H14FNO5 — CID 3505533

IUPAC[4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
SMILESO=C(C=Cc1ccc(F)cc1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H14FNO5/c23-18-9-4-15(5-10-18)6-13-21(25)16-7-11-20(12-8-16)29-22(26)17-2-1-3-19(14-17)24(27)28/h1-14H
InChIKeyUUVHDZCOTYDMMV-UHFFFAOYSA-N
MW391.35 g/mol
LogP4.85
Rot. Bonds6

About [4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate

[4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate (PubChem CID 3505533) has the molecular formula C22H14FNO5 and a molecular weight of 391.35 g/mol. Its IUPAC name is [4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
PubChem CID3505533
Molecular FormulaC22H14FNO5
Molecular Weight391.35 g/mol
Exact Mass391.09
IUPAC Name[4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
SMILESO=C(C=Cc1ccc(F)cc1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H14FNO5/c23-18-9-4-15(5-10-18)6-13-21(25)16-7-11-20(12-8-16)29-22(26)17-2-1-3-19(14-17)24(27)28/h1-14H
InChIKeyUUVHDZCOTYDMMV-UHFFFAOYSA-N
XLogP4.85
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.85
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

[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545269
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3491637
[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
CID 2713472
3-(3,5-difluorophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2781616
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124996
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545267
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate (CID 3505533) is [4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate is O=C(C=Cc1ccc(F)cc1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate?
The InChIKey is UUVHDZCOTYDMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FNO5/c23-18-9-4-15(5-10-18)6-13-21(25)16-7-11-20(12-8-16)29-22(26)17-2-1-3-19(14-17)24(27)28/h1-14H.
What are the key properties of [4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate?
[4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate has a molecular weight of 391.35 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 3505533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).