(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one

C25H23NO5 — CID 19570878

IUPAC(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C25H23NO5/c1-17-5-4-6-20(13-17)24(27)11-7-19-8-12-25(30-3)21(15-19)16-31-22-9-10-23(26(28)29)18(2)14-22/h4-15H,16H2,1-3H3/b11-7+
InChIKeyRSURTGOSHUWNGA-YRNVUSSQSA-N
MW417.46 g/mol
LogP5.70
Rot. Bonds8

About (E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one

(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one (PubChem CID 19570878) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
PubChem CID19570878
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C25H23NO5/c1-17-5-4-6-20(13-17)24(27)11-7-19-8-12-25(30-3)21(15-19)16-31-22-9-10-23(26(28)29)18(2)14-22/h4-15H,16H2,1-3H3/b11-7+
InChIKeyRSURTGOSHUWNGA-YRNVUSSQSA-N
XLogP5.70
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.70
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-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19571307
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542727
(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19555255
(E)-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559370
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570994
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19571001
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570966
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19561079
4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde
CID 590887
(E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570963
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19550932
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570905

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one (CID 19570878) is (E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of (E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is RSURTGOSHUWNGA-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H23NO5/c1-17-5-4-6-20(13-17)24(27)11-7-19-8-12-25(30-3)21(15-19)16-31-22-9-10-23(26(28)29)18(2)14-22/h4-15H,16H2,1-3H3/b11-7+.
What are the key properties of (E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one?
(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 417.46 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19570878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).