(3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one

C22H14FNO5 — CID 2439174

IUPAC(3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one
SMILESO=C1/C(=C/c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)COc2ccccc21
InChIInChI=1S/C22H14FNO5/c23-16-6-8-17(9-7-16)29-21-10-5-14(12-19(21)24(26)27)11-15-13-28-20-4-2-1-3-18(20)22(15)25/h1-12H,13H2/b15-11+
InChIKeyBCNDZVBWORIPGI-RVDMUPIBSA-N
MW391.35 g/mol
LogP5.18
Rot. Bonds4

About (3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one

(3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one (PubChem CID 2439174) has the molecular formula C22H14FNO5 and a molecular weight of 391.35 g/mol. Its IUPAC name is (3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one
PubChem CID2439174
Molecular FormulaC22H14FNO5
Molecular Weight391.35 g/mol
Exact Mass391.09
IUPAC Name(3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one
SMILESO=C1/C(=C/c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)COc2ccccc21
InChIInChI=1S/C22H14FNO5/c23-16-6-8-17(9-7-16)29-21-10-5-14(12-19(21)24(26)27)11-15-13-28-20-4-2-1-3-18(20)22(15)25/h1-12H,13H2/b15-11+
InChIKeyBCNDZVBWORIPGI-RVDMUPIBSA-N
XLogP5.18
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.18
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

3-[(4-fluorophenyl)methylidene]chromen-4-one
CID 901865
(3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one
CID 7760876
3-[(4-phenoxyphenyl)methylidene]chromen-4-one
CID 4029259
(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547
6-fluoro-3-[[4-(4-methoxyphenoxy)-3-nitrophenyl]methylidene]-1,1-dioxothiochromen-4-one
CID 4875957
(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one
CID 6214659
(3Z)-3-[[4-(difluoromethoxy)phenyl]methylidene]chromen-4-one
CID 2444531
(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one
CID 8861986
(3Z)-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-methoxychromen-4-one
CID 47021523
(3E)-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]chromen-4-one
CID 8861996
3-[(4-bromophenyl)methylidene]chromen-4-one
CID 915612
(3Z)-3-[(3-methylphenyl)methylidene]chromen-4-one
CID 2623286

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one (CID 2439174) is (3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one is O=C1/C(=C/c2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)COc2ccccc21.
What is the InChIKey of (3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one?
The InChIKey is BCNDZVBWORIPGI-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H14FNO5/c23-16-6-8-17(9-7-16)29-21-10-5-14(12-19(21)24(26)27)11-15-13-28-20-4-2-1-3-18(20)22(15)25/h1-12H,13H2/b15-11+.
What are the key properties of (3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one?
(3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one has a molecular weight of 391.35 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one is sourced from PubChem (CID 2439174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).