(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one

C18H15NO6 — CID 6214659

IUPAC(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one
SMILESCOc1cc(/C=C2/COc3ccccc3C2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H15NO6/c1-23-16-8-11(14(19(21)22)9-17(16)24-2)7-12-10-25-15-6-4-3-5-13(15)18(12)20/h3-9H,10H2,1-2H3/b12-7-
InChIKeyUJLFBJMRSMEVCE-GHXNOFRVSA-N
MW341.32 g/mol
LogP3.27
Rot. Bonds4

About (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one

(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one (PubChem CID 6214659) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one
PubChem CID6214659
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Name(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one
SMILESCOc1cc(/C=C2/COc3ccccc3C2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H15NO6/c1-23-16-8-11(14(19(21)22)9-17(16)24-2)7-12-10-25-15-6-4-3-5-13(15)18(12)20/h3-9H,10H2,1-2H3/b12-7-
InChIKeyUJLFBJMRSMEVCE-GHXNOFRVSA-N
XLogP3.27
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.27
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'}

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Related Compounds

2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 4815870
(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547
9-[(4,5-dimethoxy-2-nitrophenyl)methylidene]fluorene
CID 101464411
(3E)-3-[[4-(methylamino)-3-nitrophenyl]methylidene]chromen-4-one
CID 7760876
3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one
CID 3533447
(3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one
CID 2439174
(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one
CID 35748607
(3Z)-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-methoxychromen-4-one
CID 47021523
(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one
CID 8861986
(3E)-3-[(2,4-dimethoxyphenyl)methylidene]-6-phenylchromen-4-one
CID 45029088
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
(3Z)-3-[(3-methylphenyl)methylidene]chromen-4-one
CID 2623286

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one?
The IUPAC name of (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one (CID 6214659) is (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one?
The canonical SMILES for (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one is COc1cc(/C=C2/COc3ccccc3C2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one?
The InChIKey is UJLFBJMRSMEVCE-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H15NO6/c1-23-16-8-11(14(19(21)22)9-17(16)24-2)7-12-10-25-15-6-4-3-5-13(15)18(12)20/h3-9H,10H2,1-2H3/b12-7-.
What are the key properties of (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one?
(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one has a molecular weight of 341.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one is sourced from PubChem (CID 6214659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).