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

C16H8F5NO3 — CID 3977798

IUPAC1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2c(F)c(F)c(F)c(F)c2F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H8F5NO3/c1-7-2-3-8(6-10(7)22(24)25)11(23)5-4-9-12(17)14(19)16(21)15(20)13(9)18/h2-6H,1H3
InChIKeyNNZPQOHHFSBSFL-UHFFFAOYSA-N
MW357.23 g/mol
LogP4.49
Rot. Bonds4

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

1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one (PubChem CID 3977798) has the molecular formula C16H8F5NO3 and a molecular weight of 357.23 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
PubChem CID3977798
Molecular FormulaC16H8F5NO3
Molecular Weight357.23 g/mol
Exact Mass357.04
IUPAC Name1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2c(F)c(F)c(F)c(F)c2F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H8F5NO3/c1-7-2-3-8(6-10(7)22(24)25)11(23)5-4-9-12(17)14(19)16(21)15(20)13(9)18/h2-6H,1H3
InChIKeyNNZPQOHHFSBSFL-UHFFFAOYSA-N
XLogP4.49
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
(E)-1-(4-methyl-3-nitrophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6038542
3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3458097
(E)-3-(5-bromothiophen-3-yl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 39051077
(E)-3-[4-(diethylamino)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 6219122
2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate
CID 7966790
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860443
(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855262
ethane;4-methyl-3-nitrobenzamide
CID 143806264
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide
CID 5112542

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one (CID 3977798) is 1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=Cc2c(F)c(F)c(F)c(F)c2F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
The InChIKey is NNZPQOHHFSBSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F5NO3/c1-7-2-3-8(6-10(7)22(24)25)11(23)5-4-9-12(17)14(19)16(21)15(20)13(9)18/h2-6H,1H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one?
1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one has a molecular weight of 357.23 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 3977798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).