(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one

C17H15NO6 — CID 9448255

IUPAC(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cccc(O)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H15NO6/c1-23-16-9-11(14(18(21)22)10-17(16)24-2)6-7-15(20)12-4-3-5-13(19)8-12/h3-10,19H,1-2H3/b7-6+
InChIKeyLQLHCDZUUVAQES-VOTSOKGWSA-N
MW329.31 g/mol
LogP3.21
Rot. Bonds6

About (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one

(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one (PubChem CID 9448255) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
PubChem CID9448255
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cccc(O)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H15NO6/c1-23-16-9-11(14(18(21)22)10-17(16)24-2)6-7-15(20)12-4-3-5-13(19)8-12/h3-10,19H,1-2H3/b7-6+
InChIKeyLQLHCDZUUVAQES-VOTSOKGWSA-N
XLogP3.21
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24582970
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4815913
1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 4797263
(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 8833244
(E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one
CID 24582561
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 30884440
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 9448484
(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6214037
methyl 3-[(Z)-3-(5-methoxy-2-nitrophenyl)prop-2-enoyl]benzoate
CID 145358422
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 47046293

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one (CID 9448255) is (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cccc(O)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is LQLHCDZUUVAQES-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H15NO6/c1-23-16-9-11(14(18(21)22)10-17(16)24-2)6-7-15(20)12-4-3-5-13(19)8-12/h3-10,19H,1-2H3/b7-6+.
What are the key properties of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 329.31 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 9448255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).