(E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one

C27H25FN2O6 — CID 75458978

IUPAC(E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1CN1CCOCC1
InChIInChI=1S/C27H25FN2O6/c1-34-26-11-4-20(17-21(26)18-29-12-14-35-15-13-29)25(31)9-2-19-3-10-27(24(16-19)30(32)33)36-23-7-5-22(28)6-8-23/h2-11,16-17H,12-15,18H2,1H3/b9-2+
InChIKeyHNJQJSYBBMVVMI-XNWCZRBMSA-N
MW492.50 g/mol
LogP5.26
Rot. Bonds9

About (E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one

(E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one (PubChem CID 75458978) has the molecular formula C27H25FN2O6 and a molecular weight of 492.50 g/mol. Its IUPAC name is (E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
PubChem CID75458978
Molecular FormulaC27H25FN2O6
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name(E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1CN1CCOCC1
InChIInChI=1S/C27H25FN2O6/c1-34-26-11-4-20(17-21(26)18-29-12-14-35-15-13-29)25(31)9-2-19-3-10-27(24(16-19)30(32)33)36-23-7-5-22(28)6-8-23/h2-11,16-17H,12-15,18H2,1H3/b9-2+
InChIKeyHNJQJSYBBMVVMI-XNWCZRBMSA-N
XLogP5.26
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206
1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one
CID 4845008
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 19550945
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541482
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 4000036
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568948
1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 9340174
(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 5287289
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 8829961
(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564817
(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560992
(E)-1-[4-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19542835

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one (CID 75458978) is (E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)cc1CN1CCOCC1.
What is the InChIKey of (E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is HNJQJSYBBMVVMI-XNWCZRBMSA-N. The full InChI is InChI=1S/C27H25FN2O6/c1-34-26-11-4-20(17-21(26)18-29-12-14-35-15-13-29)25(31)9-2-19-3-10-27(24(16-19)30(32)33)36-23-7-5-22(28)6-8-23/h2-11,16-17H,12-15,18H2,1H3/b9-2+.
What are the key properties of (E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one?
(E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 492.50 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-fluorophenoxy)-3-nitrophenyl]-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 75458978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).