(E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one

C19H19NO6 — CID 53329968

IUPAC(E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
SMILESCOc1cc(/C(=C\c2ccc([N+](=O)[O-])cc2)C(C)=O)cc(OC)c1OC
InChIInChI=1S/C19H19NO6/c1-12(21)16(9-13-5-7-15(8-6-13)20(22)23)14-10-17(24-2)19(26-4)18(11-14)25-3/h5-11H,1-4H3/b16-9-
InChIKeyPHMBKWQGIIMKLR-SXGWCWSVSA-N
MW357.36 g/mol
LogP3.75
Rot. Bonds7

About (E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one

(E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one (PubChem CID 53329968) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is (E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
PubChem CID53329968
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name(E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
SMILESCOc1cc(/C(=C\c2ccc([N+](=O)[O-])cc2)C(C)=O)cc(OC)c1OC
InChIInChI=1S/C19H19NO6/c1-12(21)16(9-13-5-7-15(8-6-13)20(22)23)14-10-17(24-2)19(26-4)18(11-14)25-3/h5-11H,1-4H3/b16-9-
InChIKeyPHMBKWQGIIMKLR-SXGWCWSVSA-N
XLogP3.75
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-methoxy-3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53330139
(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329969
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
3,4,5-trimethoxy-N'-(4-nitrophenyl)benzohydrazide
CID 3705652
(4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate
CID 804644
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
CID 11586518
3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54533249
(E)-3-(4-methyl-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 51170420
2,2-dimethyl-N-[(E)-3-(4-nitroanilino)-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]propanamide
CID 18860056
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one (CID 53329968) is (E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one is COc1cc(/C(=C\c2ccc([N+](=O)[O-])cc2)C(C)=O)cc(OC)c1OC.
What is the InChIKey of (E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
The InChIKey is PHMBKWQGIIMKLR-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H19NO6/c1-12(21)16(9-13-5-7-15(8-6-13)20(22)23)14-10-17(24-2)19(26-4)18(11-14)25-3/h5-11H,1-4H3/b16-9-.
What are the key properties of (E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one?
(E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one has a molecular weight of 357.36 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 53329968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).