(2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one

C17H11Cl2NO3 — CID 53376756

IUPAC(2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccccc1[N+](=O)[O-])c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H11Cl2NO3/c18-13-9-10-15(19)14(11-13)17(21)8-4-2-6-12-5-1-3-7-16(12)20(22)23/h1-11H/b6-2+,8-4+
InChIKeyPCJDUBUICSFNFX-JHMJBTLWSA-N
MW348.19 g/mol
LogP5.35
Rot. Bonds5

About (2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one

(2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one (PubChem CID 53376756) has the molecular formula C17H11Cl2NO3 and a molecular weight of 348.19 g/mol. Its IUPAC name is (2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one
PubChem CID53376756
Molecular FormulaC17H11Cl2NO3
Molecular Weight348.19 g/mol
Exact Mass347.01
IUPAC Name(2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccccc1[N+](=O)[O-])c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H11Cl2NO3/c18-13-9-10-15(19)14(11-13)17(21)8-4-2-6-12-5-1-3-7-16(12)20(22)23/h1-11H/b6-2+,8-4+
InChIKeyPCJDUBUICSFNFX-JHMJBTLWSA-N
XLogP5.35
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.19
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 7947559
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
(E)-1-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8832346
(E)-1-(2,4-difluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8826829
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one
CID 53376429
(E)-1-(2,5-dichlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7947579
(E)-3-(5-chloro-2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 10732055
4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292141
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
(E)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 9417737
1-[(E)-2-(2-bromophenyl)ethenyl]-4-chloro-2-nitrobenzene
CID 10712090

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one (CID 53376756) is (2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccccc1[N+](=O)[O-])c1cc(Cl)ccc1Cl.
What is the InChIKey of (2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one?
The InChIKey is PCJDUBUICSFNFX-JHMJBTLWSA-N. The full InChI is InChI=1S/C17H11Cl2NO3/c18-13-9-10-15(19)14(11-13)17(21)8-4-2-6-12-5-1-3-7-16(12)20(22)23/h1-11H/b6-2+,8-4+.
What are the key properties of (2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one?
(2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one has a molecular weight of 348.19 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one is sourced from PubChem (CID 53376756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).