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

C22H13ClFNO5 — CID 2919045

IUPAC[2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(F)cc1C(=O)C=Cc1ccccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13ClFNO5/c23-19-4-2-1-3-14(19)7-11-20(26)18-13-16(24)8-12-21(18)30-22(27)15-5-9-17(10-6-15)25(28)29/h1-13H
InChIKeyOOVWIWHLUZYJGQ-UHFFFAOYSA-N
MW425.80 g/mol
LogP5.50
Rot. Bonds6

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

[2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate (PubChem CID 2919045) has the molecular formula C22H13ClFNO5 and a molecular weight of 425.80 g/mol. Its IUPAC name is [2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate
PubChem CID2919045
Molecular FormulaC22H13ClFNO5
Molecular Weight425.80 g/mol
Exact Mass425.05
IUPAC Name[2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(F)cc1C(=O)C=Cc1ccccc1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H13ClFNO5/c23-19-4-2-1-3-14(19)7-11-20(26)18-13-16(24)8-12-21(18)30-22(27)15-5-9-17(10-6-15)25(28)29/h1-13H
InChIKeyOOVWIWHLUZYJGQ-UHFFFAOYSA-N
XLogP5.50
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.80
LogP ≤ 55.50
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

[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
CID 4010120
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
CID 2918180
[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate
CID 2919177
[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 3491631
[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124900
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545267
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
(2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8764407
(E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8832346
(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate
CID 8881570
N'-[3-(2-chlorophenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 4628576
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate?
The IUPAC name of [2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate (CID 2919045) is [2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate is O=C(Oc1ccc(F)cc1C(=O)C=Cc1ccccc1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate?
The InChIKey is OOVWIWHLUZYJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFNO5/c23-19-4-2-1-3-14(19)7-11-20(26)18-13-16(24)8-12-21(18)30-22(27)15-5-9-17(10-6-15)25(28)29/h1-13H.
What are the key properties of [2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate?
[2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate has a molecular weight of 425.80 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-chlorophenyl)prop-2-enoyl]-4-fluorophenyl] 4-nitrobenzoate is sourced from PubChem (CID 2919045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).