[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate

C22H14ClNO5 — CID 3545267

IUPAC[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
SMILESO=C(C=Cc1ccccc1OC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClNO5/c23-18-11-8-15(9-12-18)20(25)13-10-16-4-1-2-7-21(16)29-22(26)17-5-3-6-19(14-17)24(27)28/h1-14H
InChIKeyYHVGCABHLKEDDH-UHFFFAOYSA-N
MW407.81 g/mol
LogP5.36
Rot. Bonds6

About [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate

[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate (PubChem CID 3545267) has the molecular formula C22H14ClNO5 and a molecular weight of 407.81 g/mol. Its IUPAC name is [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
PubChem CID3545267
Molecular FormulaC22H14ClNO5
Molecular Weight407.81 g/mol
Exact Mass407.06
IUPAC Name[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
SMILESO=C(C=Cc1ccccc1OC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClNO5/c23-18-11-8-15(9-12-18)20(25)13-10-16-4-1-2-7-21(16)29-22(26)17-5-3-6-19(14-17)24(27)28/h1-14H
InChIKeyYHVGCABHLKEDDH-UHFFFAOYSA-N
XLogP5.36
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.81
LogP ≤ 55.36
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
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5090250
[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
(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079
[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234408
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
[4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
CID 3505533
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 3506208
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3491637

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate (CID 3545267) is [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate is O=C(C=Cc1ccccc1OC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate?
The InChIKey is YHVGCABHLKEDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO5/c23-18-11-8-15(9-12-18)20(25)13-10-16-4-1-2-7-21(16)29-22(26)17-5-3-6-19(14-17)24(27)28/h1-14H.
What are the key properties of [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate?
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate has a molecular weight of 407.81 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 3545267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).