(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one

C22H21NO6 — CID 25128774

IUPAC(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESC=CCOc1cc(OC)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(OCC=C)c1
InChIInChI=1S/C22H21NO6/c1-4-12-28-18-14-20(27-3)22(21(15-18)29-13-5-2)19(24)11-8-16-6-9-17(10-7-16)23(25)26/h4-11,14-15H,1-2,12-13H2,3H3/b11-8+
InChIKeyLTNGZPSWCUHNHO-DHZHZOJOSA-N
MW395.41 g/mol
LogP4.63
Rot. Bonds11

About (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 25128774) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID25128774
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESC=CCOc1cc(OC)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(OCC=C)c1
InChIInChI=1S/C22H21NO6/c1-4-12-28-18-14-20(27-3)22(21(15-18)29-13-5-2)19(24)11-8-16-6-9-17(10-7-16)23(25)26/h4-11,14-15H,1-2,12-13H2,3H3/b11-8+
InChIKeyLTNGZPSWCUHNHO-DHZHZOJOSA-N
XLogP4.63
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 25128774) is (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one is C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(OCC=C)c1.
What is the InChIKey of (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is LTNGZPSWCUHNHO-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H21NO6/c1-4-12-28-18-14-20(27-3)22(21(15-18)29-13-5-2)19(24)11-8-16-6-9-17(10-7-16)23(25)26/h4-11,14-15H,1-2,12-13H2,3H3/b11-8+.
What are the key properties of (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 395.41 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 25128774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).