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

C18H15NO3 — CID 92900023

IUPAC(1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one
SMILESC/C(=C\c1ccccc1)C(=O)/C=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15NO3/c1-14(12-15-6-3-2-4-7-15)18(20)11-10-16-8-5-9-17(13-16)19(21)22/h2-13H,1H3/b11-10-,14-12+
InChIKeyCQRJGTMFTKHFQQ-HSINTONASA-N
MW293.32 g/mol
LogP4.28
Rot. Bonds5

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

(1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one (PubChem CID 92900023) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is (1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one
PubChem CID92900023
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name(1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one
SMILESC/C(=C\c1ccccc1)C(=O)/C=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15NO3/c1-14(12-15-6-3-2-4-7-15)18(20)11-10-16-8-5-9-17(13-16)19(21)22/h2-13H,1H3/b11-10-,14-12+
InChIKeyCQRJGTMFTKHFQQ-HSINTONASA-N
XLogP4.28
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 ≤ 54.28
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

3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
1-(2-aminophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 72956833
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid
CID 71676144
N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 69437134

Frequently Asked Questions

What is the IUPAC name of (1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one?
The IUPAC name of (1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one (CID 92900023) is (1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one.
What is the SMILES notation for (1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one?
The canonical SMILES for (1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one is C/C(=C\c1ccccc1)C(=O)/C=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one?
The InChIKey is CQRJGTMFTKHFQQ-HSINTONASA-N. The full InChI is InChI=1S/C18H15NO3/c1-14(12-15-6-3-2-4-7-15)18(20)11-10-16-8-5-9-17(13-16)19(21)22/h2-13H,1H3/b11-10-,14-12+.
What are the key properties of (1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one?
(1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one has a molecular weight of 293.32 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one is sourced from PubChem (CID 92900023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).