(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one

C17H12ClNO3 — CID 53376429

IUPAC(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClNO3/c18-15-11-10-14(12-16(15)19(21)22)17(20)9-5-4-8-13-6-2-1-3-7-13/h1-12H/b8-4+,9-5+
InChIKeyRLLNMERMYJOHIU-KBXRYBNXSA-N
MW313.74 g/mol
LogP4.70
Rot. Bonds5

About (2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one

(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one (PubChem CID 53376429) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one
PubChem CID53376429
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClNO3/c18-15-11-10-14(12-16(15)19(21)22)17(20)9-5-4-8-13-6-2-1-3-7-13/h1-12H/b8-4+,9-5+
InChIKeyRLLNMERMYJOHIU-KBXRYBNXSA-N
XLogP4.70
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.70
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

(2E,4E)-1-(4-bromo-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one
CID 53376644
1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 4644642
3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
CID 3291711
2-chloro-N-[3-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 42992343
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 52614187
(2E,4E)-1-(2,5-dichlorophenyl)-5-(2-nitrophenyl)penta-2,4-dien-1-one
CID 53376756
4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid
CID 172714776
3-(4-chloro-3-nitroanilino)-1-phenylprop-2-en-1-one
CID 879389
(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8854674
(2Z,4E)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 54612350
(2E,4Z)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 92526505
(E)-N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 19165148

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one (CID 53376429) is (2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one?
The InChIKey is RLLNMERMYJOHIU-KBXRYBNXSA-N. The full InChI is InChI=1S/C17H12ClNO3/c18-15-11-10-14(12-16(15)19(21)22)17(20)9-5-4-8-13-6-2-1-3-7-13/h1-12H/b8-4+,9-5+.
What are the key properties of (2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one?
(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one has a molecular weight of 313.74 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one is sourced from PubChem (CID 53376429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).