3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one

C20H21NO3 — CID 2776718

IUPAC3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
SMILESCc1c(C)c(C)c(C(=O)C=Cc2cccc([N+](=O)[O-])c2)c(C)c1C
InChIInChI=1S/C20H21NO3/c1-12-13(2)15(4)20(16(5)14(12)3)19(22)10-9-17-7-6-8-18(11-17)21(23)24/h6-11H,1-5H3
InChIKeyUHUYCLOSWNTDLW-UHFFFAOYSA-N
MW323.39 g/mol
LogP5.03
Rot. Bonds4

About 3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one

3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one (PubChem CID 2776718) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
PubChem CID2776718
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
SMILESCc1c(C)c(C)c(C(=O)C=Cc2cccc([N+](=O)[O-])c2)c(C)c1C
InChIInChI=1S/C20H21NO3/c1-12-13(2)15(4)20(16(5)14(12)3)19(22)10-9-17-7-6-8-18(11-17)21(23)24/h6-11H,1-5H3
InChIKeyUHUYCLOSWNTDLW-UHFFFAOYSA-N
XLogP5.03
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.39
LogP ≤ 55.03
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

(E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 9213008
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
3-(3-nitrophenyl)prop-2-enamide
CID 692292
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
(E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 170428429
(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
1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 3118921
1-(2-aminophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 72956833
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one (CID 2776718) is 3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one is Cc1c(C)c(C)c(C(=O)C=Cc2cccc([N+](=O)[O-])c2)c(C)c1C.
What is the InChIKey of 3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one?
The InChIKey is UHUYCLOSWNTDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-12-13(2)15(4)20(16(5)14(12)3)19(22)10-9-17-7-6-8-18(11-17)21(23)24/h6-11H,1-5H3.
What are the key properties of 3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one?
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one has a molecular weight of 323.39 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 2776718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).