(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one

C18H15NO3 — CID 13188494

IUPAC(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
SMILESCc1ccc(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H15NO3/c1-14-2-4-15(5-3-14)8-12-18(20)13-9-16-6-10-17(11-7-16)19(21)22/h2-13H,1H3/b12-8+,13-9+
InChIKeyWDQCIBAMUPCEEB-QHKWOANTSA-N
MW293.32 g/mol
LogP4.20
Rot. Bonds5

About (1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one

(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one (PubChem CID 13188494) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is (1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
PubChem CID13188494
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
SMILESCc1ccc(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H15NO3/c1-14-2-4-15(5-3-14)8-12-18(20)13-9-16-6-10-17(11-7-16)19(21)22/h2-13H,1H3/b12-8+,13-9+
InChIKeyWDQCIBAMUPCEEB-QHKWOANTSA-N
XLogP4.20
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 54.20
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'}

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Related Compounds

1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 23629010
(E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 141235888
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
(E)-N-[1-(4-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17328319
(E)-N-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 897528
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one (CID 13188494) is (1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one is Cc1ccc(/C=C/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one?
The InChIKey is WDQCIBAMUPCEEB-QHKWOANTSA-N. The full InChI is InChI=1S/C18H15NO3/c1-14-2-4-15(5-3-14)8-12-18(20)13-9-16-6-10-17(11-7-16)19(21)22/h2-13H,1H3/b12-8+,13-9+.
What are the key properties of (1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one?
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one has a molecular weight of 293.32 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 13188494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).