(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one

C17H14N2O5 — CID 8860351

IUPAC(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O5/c1-11-3-5-13(9-15(11)18(21)22)6-8-17(20)14-7-4-12(2)16(10-14)19(23)24/h3-10H,1-2H3/b8-6+
InChIKeyWBAFIIRJOHIGTC-SOFGYWHQSA-N
MW326.31 g/mol
LogP4.02
Rot. Bonds5

About (E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one

(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one (PubChem CID 8860351) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
PubChem CID8860351
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O5/c1-11-3-5-13(9-15(11)18(21)22)6-8-17(20)14-7-4-12(2)16(10-14)19(23)24/h3-10H,1-2H3/b8-6+
InChIKeyWBAFIIRJOHIGTC-SOFGYWHQSA-N
XLogP4.02
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methyl-3-nitrophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6038542
(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855262
(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
3-[4-(difluoromethoxy)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 3458097
(E)-3-(4-methyl-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 51170420
(E)-3-(5-bromothiophen-3-yl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 39051077
1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 3977798
(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8684914
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860443
N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 7966795
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one (CID 8860351) is (E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is WBAFIIRJOHIGTC-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-11-3-5-13(9-15(11)18(21)22)6-8-17(20)14-7-4-12(2)16(10-14)19(23)24/h3-10H,1-2H3/b8-6+.
What are the key properties of (E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one?
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 326.31 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 8860351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).