(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one

C18H15NO4 — CID 2054596

IUPAC(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C/c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C18H15NO4/c1-23-16-8-9-17-13(11-16)4-5-14(18(17)20)10-12-2-6-15(7-3-12)19(21)22/h2-3,6-11H,4-5H2,1H3/b14-10-
InChIKeyYMURVULUUNHUNB-UVTDQMKNSA-N
MW309.32 g/mol
LogP3.82
Rot. Bonds3

About (2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one

(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 2054596) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID2054596
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C/c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C18H15NO4/c1-23-16-8-9-17-13(11-16)4-5-14(18(17)20)10-12-2-6-15(7-3-12)19(21)22/h2-3,6-11H,4-5H2,1H3/b14-10-
InChIKeyYMURVULUUNHUNB-UVTDQMKNSA-N
XLogP3.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883
(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054595
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile
CID 6212947
6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2738104
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
(2Z)-6-methoxy-2-[(4-prop-2-enoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6066357
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 54405154
(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
CID 138858216
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
(2Z)-2-[(4-chlorophenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
CID 6048945
(2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 45028857

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 2054596) is (2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CC/C(=C/c1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of (2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is YMURVULUUNHUNB-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H15NO4/c1-23-16-8-9-17-13(11-16)4-5-14(18(17)20)10-12-2-6-15(7-3-12)19(21)22/h2-3,6-11H,4-5H2,1H3/b14-10-.
What are the key properties of (2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 309.32 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 2054596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).