3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one

C17H13F2NO4 — CID 3458097

IUPAC3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F2NO4/c1-11-2-6-13(10-15(11)20(22)23)16(21)9-5-12-3-7-14(8-4-12)24-17(18)19/h2-10,17H,1H3
InChIKeyZYVKSSFBDPYWGU-UHFFFAOYSA-N
MW333.29 g/mol
LogP4.40
Rot. Bonds6

About 3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one

3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one (PubChem CID 3458097) has the molecular formula C17H13F2NO4 and a molecular weight of 333.29 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
PubChem CID3458097
Molecular FormulaC17H13F2NO4
Molecular Weight333.29 g/mol
Exact Mass333.08
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F2NO4/c1-11-2-6-13(10-15(11)20(22)23)16(21)9-5-12-3-7-14(8-4-12)24-17(18)19/h2-10,17H,1H3
InChIKeyZYVKSSFBDPYWGU-UHFFFAOYSA-N
XLogP4.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860443
(E)-3-[4-(diethylamino)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 6219122
(E)-1-(4-methyl-3-nitrophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6038542
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967640
1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one
CID 4845008
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 3977798
(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544286
2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate
CID 7966790
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one (CID 3458097) is 3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=Cc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is ZYVKSSFBDPYWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO4/c1-11-2-6-13(10-15(11)20(22)23)16(21)9-5-12-3-7-14(8-4-12)24-17(18)19/h2-10,17H,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one?
3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 333.29 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 3458097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).